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CAS 152015-61-7 benzyloxycarbonylleucyl-leucyl-leucyl-4-methyl-coumaryl-7-amide molecular structure lightbox
CAS RN: 152015-61-7

benzyloxycarbonylleucyl-leucyl-leucyl-4-methyl-coumaryl-7-amide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS152015-61-7
  • Purity/Analytical Methods: >99.0%
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152015-61-7 / benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-2-[(4-methyl-2-oxochromen-7-yl)amino]pentanoyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate

Standard CAS: 152015-61-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152015-61-7
Multi CAS
No
Molecular Formula
C36H48N4O7
Molecular Weight
648.800000
Exact Mass
648.352300
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)N[C@@H](CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H48N4O7/c1-21(2)15-28(37-26-13-14-27-24(7)18-32(41)47-31(27)19-26)34(43)40-35(44)29(16-22(3)4)38-33(42)30(17-23(5)6)39-36(45)46-20-25-11-9-8-10-12-25/h8-14,18-19,21-23,28-30,37H,15-17,20H2,1-7H3,(H,38,42)(H,39,45)(H,40,43,44)/t28-,29-,30-/m0/s1
InChIKey
WYINEYKFNBTACN-DTXPUJKBSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
16
Fraction Csp3
0.47
Rotatable bonds
15
H-bond acceptors
8
H-bond donors
4
Molar refractivity
181.63
TPSA
155.84

LogP / Solubility

WLOGP
5.44
MLOGP
4.84
XLogP3
6.7
Consensus LogP
5.66
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.19
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)
-2.81

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
5.5

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