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CAS 230961-21-4 (R)-3-((S)-1-((S)-2-methoxy-1-phenylethylamino)-3,3-dimethyl-1-oxobutan-2-ylcarbamoyl)-6-(2-methylbiphenyl-4-yl)hexanoic acid molecular structure lightbox
CAS RN: 230961-21-4

(R)-3-((S)-1-((S)-2-methoxy-1-phenylethylamino)-3,3-dimethyl-1-oxobutan-2-ylcarbamoyl)-6-(2-methylbiphenyl-4-yl)hexanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250413 1mg / 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS230961-21-4
  • Purity/Analytical Methods: >99.0%
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230961-21-4 / (3R)-3-[[(2S)-1-[[(1S)-2-methoxy-1-phenylethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid

Standard CAS: 230961-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
230961-21-4
Multi CAS
No
Molecular Formula
C35H44N2O5
Molecular Weight
572.700000
Exact Mass
572.325023
SMILES
CC1=C(C=CC(=C1)CCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](COC)C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3
InChI
InChI=1S/C35H44N2O5/c1-24-21-25(19-20-29(24)26-14-8-6-9-15-26)13-12-18-28(22-31(38)39)33(40)37-32(35(2,3)4)34(41)36-30(23-42-5)27-16-10-7-11-17-27/h6-11,14-17,19-21,28,30,32H,12-13,18,22-23H2,1-5H3,(H,36,41)(H,37,40)(H,38,39)/t28-,30-,32-/m1/s1
InChIKey
NSMABJUGSNPHMN-BHYWQNONSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.4
Rotatable bonds
14
H-bond acceptors
4
H-bond donors
3
Molar refractivity
165.88
TPSA
104.73

LogP / Solubility

WLOGP
6.11
MLOGP
5.42
XLogP3
6.3
Consensus LogP
5.94
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-8.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.13
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)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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