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CAS 1001600-56-1 BV6 molecular structure lightbox
CAS RN: 1001600-56-1

BV6

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  • Product code: starshine_CAS1001600-56-1
  • Purity/Analytical Methods: >99.0%
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1001600-56-1 / (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(2S)-1-[6-[[(2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

CHEBI:47924 | N,N'-(hexane-1,6-diyl)bis(1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide) | N,N'-(hexane-1,6-diyl)bis(1-((2S)-2-cyclohexyl-2-((N-methyl-L-alanyl)amino)acetyl)-L-prolyl-beta-phenyl-L-phenylalaninamide)

Standard CAS: 1001600-56-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1001600-56-1
Multi CAS
Yes
Molecular Formula
C70H96N10O8
Molecular Weight
1205.600000
Exact Mass
1204.741260
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NCCCCCCNC(=O)[C@H](C(C5=CC=CC=C5)C6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@H](C8CCCCC8)NC(=O)[C@H](C)NC)NC
InChI
InChI=1S/C70H96N10O8/c1-47(71-3)63(81)75-59(53-37-21-11-22-38-53)69(87)79-45-27-41-55(79)65(83)77-61(57(49-29-13-7-14-30-49)50-31-15-8-16-32-50)67(85)73-43-25-5-6-26-44-74-68(86)62(58(51-33-17-9-18-34-51)52-35-19-10-20-36-52)78-66(84)56-42-28-46-80(56)70(88)60(54-39-23-12-24-40-54)76-64(82)48(2)72-4/h7-10,13-20,29-36,47-48,53-62,71-72H,5-6,11-12,21-28,37-46H2,1-4H3,(H,73,85)(H,74,86)(H,75,81)(H,76,82)(H,77,83)(H,78,84)/t47-,48-,55-,56-,59-,60-,61-,62-/m0/s1
InChIKey
DPXJXGNXKOVBJV-YLOPQIBLSA-N
Synonyms
CHEBI:47924 N,N'-(hexane-1,6-diyl)bis(1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninamide) N,N'-(hexane-1,6-diyl)bis(1-((2S)-2-cyclohexyl-2-((N-methyl-L-alanyl)amino)acetyl)-L-prolyl-beta-phenyl-L-phenylalaninamide) RefChem:1090239 BV-6

Computed Properties

Structural Parameters

Heavy atom count
88
Aromatic heavy atom count
24
Fraction Csp3
0.54
Rotatable bonds
29
H-bond acceptors
10
H-bond donors
8
Molar refractivity
341.33
TPSA
239.28

LogP / Solubility

WLOGP
6.74
MLOGP
6.05
XLogP3
9.5
Consensus LogP
7.43
Log S (ESOL)
-9.85
Class (ESOL)
Insoluble
Log S (Ali)
-14.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.29

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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