![CAS 1610769-13-5 [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1610769-13-5.gif)
CAS RN: 1610769-13-5
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251007 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1610769-13-5
- Purity/Analytical Methods: >99.0%
1610769-13-5 / [4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate
Basic Information
CAS
1610769-13-5
Multi CAS
No
Molecular Formula
C26H37N7O5S2
Molecular Weight
591.800000
Exact Mass
591.229760
SMILES
CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)NCCSSC2=CC=CC=N2)N
InChI
InChI=1S/C26H37N7O5S2/c1-17(2)22(27)24(35)33-20(6-5-13-30-25(28)36)23(34)32-19-10-8-18(9-11-19)16-38-26(37)31-14-15-39-40-21-7-3-4-12-29-21/h3-4,7-12,17,20,22H,5-6,13-16,27H2,1-2H3,(H,31,37)(H,32,34)(H,33,35)(H3,28,30,36)
InChIKey
YMBCOKQFJNGLRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
6
Molar refractivity
157.38
TPSA
190.56
LogP / Solubility
WLOGP
2.6
MLOGP
2.34
XLogP3
1.4
Consensus LogP
2.11
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.59
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)
-4.48
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
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