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CAS 2149584-03-0 Phe-Lys(FMoc)-PAB molecular structure lightbox
CAS RN: 2149584-03-0

Phe-Lys(FMoc)-PAB

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250406 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2149584-03-0
  • Purity/Analytical Methods: >99.0%
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2149584-03-0 / 9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate

Standard CAS: 2149584-03-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2149584-03-0
Multi CAS
No
Molecular Formula
C37H40N4O5
Molecular Weight
620.700000
Exact Mass
620.299870
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)NC5=CC=C(C=C5)CO)N
InChI
InChI=1S/C37H40N4O5/c38-33(22-25-10-2-1-3-11-25)35(43)41-34(36(44)40-27-19-17-26(23-42)18-20-27)16-8-9-21-39-37(45)46-24-32-30-14-6-4-12-28(30)29-13-5-7-15-31(29)32/h1-7,10-15,17-20,32-34,42H,8-9,16,21-24,38H2,(H,39,45)(H,40,44)(H,41,43)/t33-,34-/m0/s1
InChIKey
RCPHMUPZDFKBDS-HEVIKAOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
5
Molar refractivity
177.97
TPSA
142.78

LogP / Solubility

WLOGP
4.88
MLOGP
4.35
XLogP3
4.6
Consensus LogP
4.61
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.43
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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