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CAS 1001600-54-9 MV1 molecular structure lightbox
CAS RN: 1001600-54-9

MV1

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  • Product code: starshine_CAS1001600-54-9
  • Purity/Analytical Methods: >99.0%
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1001600-54-9 / methyl (2S)-2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoate

MV1 | methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate | CHEMBL2048500

Standard CAS: 1001600-54-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1001600-54-9
Multi CAS
Yes
Molecular Formula
C33H44N4O5
Molecular Weight
576.700000
Exact Mass
576.331171
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)OC)NC
InChI
InChI=1S/C33H44N4O5/c1-22(34-2)30(38)35-28(25-18-11-6-12-19-25)32(40)37-21-13-20-26(37)31(39)36-29(33(41)42-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,38)(H,36,39)/t22-,26-,28-,29-/m0/s1
InChIKey
UUPZYAHONNHULX-CJBSCAABSA-N
Synonyms
MV1 methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate CHEMBL2048500 CHEBI:47922 methyl (S)-2-((S)-1-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)pyrrolidine-2-carboxamido)-3,3-diphenylpropanoate

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
160.44
TPSA
116.84

LogP / Solubility

WLOGP
3.14
MLOGP
2.81
XLogP3
4.7
Consensus LogP
3.55
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-4.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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