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CAS 1169630-82-3 Glycine, L-α-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-α-aspartyl-L-valyl-L-seryl-L-seryl-L-tyrosyl-L-leucyl-L-α-glutamylglycyl-L-glutaminyl-L-alanyl-L-alanyl-L-lysyl-L-α-glutamyl-L-phenylalanyl-L-isoleucyl-L-alanyl-L-tryptophyl-L-leucyl-L-valyl-L-arginylglycyl-L-arginyl- molecular structure lightbox
CAS RN: 1169630-82-3

Glycine, L-α-glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-α-aspartyl-L-valyl-L-seryl-L-seryl-L-tyrosyl-L-leucyl-L-α-glutamylglycyl-L-glutaminyl-L-alanyl-L-alanyl-L-lysyl-L-α-glutamyl-L-phenylalanyl-L-isoleucyl-L-alanyl-L-tryptophyl-L-leucyl-L-valyl-L-arginylglycyl-L-arginyl-

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  • Product code: starshine_CAS1169630-82-3
  • Purity/Analytical Methods: >99.0%
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1169630-82-3 / (4S)-4-amino-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Semaglutide intermediate P29 | Semaglutide Intermediated P29 | SCHEMBL29498823

Standard CAS: 1169630-82-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1169630-82-3
Multi CAS
Yes
Molecular Formula
C142H216N38O45
Molecular Weight
3175.500000
Exact Mass
3174.581532
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C142H216N38O45/c1-16-72(10)113(138(223)159-75(13)118(203)166-97(58-81-60-152-85-34-24-23-33-83(81)85)128(213)168-93(54-69(4)5)129(214)177-111(70(6)7)136(221)165-87(37-28-52-151-142(148)149)121(206)154-61-103(188)160-86(36-27-51-150-141(146)147)120(205)156-64-110(199)200)179-130(215)95(55-78-29-19-17-20-30-78)169-125(210)91(45-49-108(195)196)164-124(209)88(35-25-26-50-143)162-117(202)74(12)157-116(201)73(11)158-123(208)90(43-46-102(145)187)161-104(189)62-155-122(207)89(44-48-107(193)194)163-126(211)92(53-68(2)3)167-127(212)94(57-80-38-40-82(186)41-39-80)170-133(218)99(65-181)173-135(220)101(67-183)174-137(222)112(71(8)9)178-132(217)98(59-109(197)198)171-134(219)100(66-182)175-140(225)115(77(15)185)180-131(216)96(56-79-31-21-18-22-32-79)172-139(224)114(76(14)184)176-105(190)63-153-119(204)84(144)42-47-106(191)192/h17-24,29-34,38-41,60,68-77,84,86-101,111-115,152,181-186H,16,25-28,35-37,42-59,61-67,143-144H2,1-15H3,(H2,145,187)(H,153,204)(H,154,206)(H,155,207)(H,156,205)(H,157,201)(H,158,208)(H,159,223)(H,160,188)(H,161,189)(H,162,202)(H,163,211)(H,164,209)(H,165,221)(H,166,203)(H,167,212)(H,168,213)(H,169,210)(H,170,218)(H,171,219)(H,172,224)(H,173,220)(H,174,222)(H,175,225)(H,176,190)(H,177,214)(H,178,217)(H,179,215)(H,180,216)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H4,146,147,150)(H4,148,149,151)/t72-,73-,74-,75-,76+,77+,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,111-,112-,113-,114-,115-/m0/s1
InChIKey
WCICZXNLSJRZSX-LEHZXNOYSA-N
Synonyms
Semaglutide intermediate P29 Semaglutide Intermediated P29 SCHEMBL29498823 BP-43669 L-|A-Glutamylglycyl-L-threonyl-L-phenylalanyl-L-threonyl-L-seryl-L-|A-aspartyl-L-valyl-L-seryl-L-seryl-L-tyrosyl-L-leucyl-L-|A-glutamylglycyl-L-glutaminyl-L-alanyl-L-alanyl-L-lysyl-L-|A-glutamyl-L-phenylalanyl-L-isoleucyl-L-alanyl-L-tryptophyl-L-leucyl-L-valyl-L-arginylglycyl-L-arginylglycine

Computed Properties

Structural Parameters

Heavy atom count
225
Aromatic heavy atom count
27
Fraction Csp3
0.56
Rotatable bonds
104
H-bond acceptors
44
H-bond donors
49
Molar refractivity
800.27
TPSA
1357.4

LogP / Solubility

WLOGP
-14.11
MLOGP
-12.06
XLogP3
-11.8
Consensus LogP
-12.66
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-15.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-32.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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