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CAS 164081-25-8 H-SER-LEU-ILE-GLY-ARG-LEU-OH molecular structure lightbox
CAS RN: 164081-25-8

H-SER-LEU-ILE-GLY-ARG-LEU-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250127 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS164081-25-8
  • Purity/Analytical Methods: >99.0%
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164081-25-8 / (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

Standard CAS: 164081-25-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
164081-25-8
Multi CAS
No
Molecular Formula
C29H55N9O8
Molecular Weight
657.800000
Exact Mass
657.417360
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C29H55N9O8/c1-7-17(6)23(38-26(43)20(11-15(2)3)36-24(41)18(30)14-39)27(44)34-13-22(40)35-19(9-8-10-33-29(31)32)25(42)37-21(28(45)46)12-16(4)5/h15-21,23,39H,7-14,30H2,1-6H3,(H,34,44)(H,35,40)(H,36,41)(H,37,42)(H,38,43)(H,45,46)(H4,31,32,33)/t17-,18-,19-,20-,21-,23-/m0/s1
InChIKey
CNOKQOBEMGIIAH-JYAZKYGWSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.76
Rotatable bonds
22
H-bond acceptors
9
H-bond donors
10
Molar refractivity
171.71
TPSA
293.45

LogP / Solubility

WLOGP
-2.36
MLOGP
-2.02
XLogP3
-3
Consensus LogP
-2.46
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.41

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
7

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