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CAS 28152-90-1 PROINSULIN C-PEPTIDE (31-63) (PORCINE) molecular structure lightbox
CAS RN: 28152-90-1

PROINSULIN C-PEPTIDE (31-63) (PORCINE)

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  • Product code: starshine_CAS28152-90-1
  • Purity/Analytical Methods: >99.0%
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28152-90-1 / (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

Standard CAS: 28152-90-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28152-90-1
Multi CAS
Yes
Molecular Formula
C142H239N47O46
Molecular Weight
3340.700000
Exact Mass
3339.784088
InChI
InChI=1S/C142H239N47O46/c1-67(2)54-89(121(216)162-62-104(196)160-64-107(199)171-91(56-69(5)6)132(227)177-82(33-40-98(145)190)123(218)168-76(16)116(211)182-92(57-70(7)8)131(226)169-77(17)117(212)183-93(58-71(9)10)133(228)175-81(36-43-109(201)202)120(215)164-66-108(200)187-51-25-32-97(187)138(233)189-53-24-31-96(189)135(230)179-84(35-42-100(147)192)128(223)174-79(27-18-19-47-143)127(222)181-88(139(234)235)29-22-50-157-142(153)154)170-106(198)63-159-102(194)60-158-103(195)61-163-122(217)90(55-68(3)4)184-129(224)87(39-46-112(207)208)180-136(231)113(72(11)12)186-118(213)74(14)165-105(197)65-161-114(209)73(13)166-124(219)83(34-41-99(146)191)178-134(229)95-30-23-52-188(95)137(232)94(59-101(148)193)185-130(225)86(38-45-111(205)206)172-115(210)75(15)167-125(220)85(37-44-110(203)204)176-126(221)80(28-21-49-156-141(151)152)173-119(214)78(144)26-20-48-155-140(149)150/h67-97,113H,18-66,143-144H2,1-17H3,(H2,145,190)(H2,146,191)(H2,147,192)(H2,148,193)(H,158,195)(H,159,194)(H,160,196)(H,161,209)(H,162,216)(H,163,217)(H,164,215)(H,165,197)(H,166,219)(H,167,220)(H,168,218)(H,169,226)(H,170,198)(H,171,199)(H,172,210)(H,173,214)(H,174,223)(H,175,228)(H,176,221)(H,177,227)(H,178,229)(H,179,230)(H,180,231)(H,181,222)(H,182,211)(H,183,212)(H,184,224)(H,185,225)(H,186,213)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,234,235)(H4,149,150,155)(H4,151,152,156)(H4,153,154,157)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,113-/m0/s1
InChIKey
FKVAVYJOGSUWDH-MGLSOICHSA-N

Computed Properties

Structural Parameters

Heavy atom count
235
Fraction Csp3
0.69
Rotatable bonds
112
H-bond acceptors
46
H-bond donors
49
Molar refractivity
830.78
TPSA
1501.43

LogP / Solubility

WLOGP
-18.11
MLOGP
-15.56
XLogP3
-17.5
Consensus LogP
-17.06
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-13.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.78
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)
-35.96

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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