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CAS 151988-33-9 AC2-26 molecular structure lightbox
CAS RN: 151988-33-9

AC2-26

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  • Product code: starshine_CAS151988-33-9
  • Purity/Analytical Methods: >99.0%
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151988-33-9 / (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-6-aminohexanoic acid

Standard CAS: 151988-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151988-33-9
Multi CAS
No
Molecular Formula
C141H210N32O44S
Molecular Weight
3089.400000
Exact Mass
3088.493294
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)C
InChI
InChI=1S/C141H210N32O44S/c1-16-73(10)115(139(214)160-93(48-56-111(190)191)126(201)167-101(66-106(147)181)132(207)157-90(45-53-108(184)185)123(198)155-89(44-52-107(182)183)122(197)154-87(42-50-104(145)179)121(196)156-91(46-54-109(186)187)124(199)165-99(64-80-37-39-82(177)40-38-80)133(208)170-112(70(4)5)136(211)159-88(43-51-105(146)180)127(202)173-116(76(13)175)140(215)171-114(72(8)9)137(212)161-95(141(216)217)36-26-28-59-143)172-134(209)98(63-79-31-21-18-22-32-79)166-131(206)100(65-81-67-148-84-34-24-23-33-83(81)84)162-118(193)75(12)150-119(194)86(41-49-103(144)178)153-120(195)85(35-25-27-58-142)152-129(204)96(61-69(2)3)163-130(205)97(62-78-29-19-17-20-30-78)164-125(200)92(47-55-110(188)189)158-135(210)102(68-174)168-138(213)113(71(6)7)169-128(203)94(57-60-218-15)151-117(192)74(11)149-77(14)176/h17-24,29-34,37-40,67,69-76,85-102,112-116,148,174-175,177H,16,25-28,35-36,41-66,68,142-143H2,1-15H3,(H2,144,178)(H2,145,179)(H2,146,180)(H2,147,181)(H,149,176)(H,150,194)(H,151,192)(H,152,204)(H,153,195)(H,154,197)(H,155,198)(H,156,196)(H,157,207)(H,158,210)(H,159,211)(H,160,214)(H,161,212)(H,162,193)(H,163,205)(H,164,200)(H,165,199)(H,166,206)(H,167,201)(H,168,213)(H,169,203)(H,170,208)(H,171,215)(H,172,209)(H,173,202)(H,182,183)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,216,217)/t73-,74-,75-,76+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,112-,113-,114-,115-,116-/m0/s1
InChIKey
ODWGEWZOPBDSHW-ISLQBSBZSA-N

Computed Properties

Structural Parameters

Heavy atom count
218
Aromatic heavy atom count
27
Fraction Csp3
0.57
Rotatable bonds
104
H-bond acceptors
41
H-bond donors
41
Molar refractivity
781.48
TPSA
1252.18

LogP / Solubility

WLOGP
-8.15
MLOGP
-6.83
XLogP3
-8.5
Consensus LogP
-7.83
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-19.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.46
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)
-27.35

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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