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CAS RN: 355140-49-7
AC-NLE-PRO-NLE-ASP-AMC
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS355140-49-7
- Purity/Analytical Methods: >99.0%
355140-49-7 / (3S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamidohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
Basic Information
CAS
355140-49-7
Multi CAS
Yes
Molecular Formula
C33H45N5O9
Molecular Weight
655.700000
Exact Mass
655.321728
InChI
InChI=1S/C33H45N5O9/c1-5-7-10-23(36-32(45)26-12-9-15-38(26)33(46)24(11-8-6-2)34-20(4)39)30(43)37-25(18-28(40)41)31(44)35-21-13-14-22-19(3)16-29(42)47-27(22)17-21/h13-14,16-17,23-26H,5-12,15,18H2,1-4H3,(H,34,39)(H,35,44)(H,36,45)(H,37,43)(H,40,41)/t23-,24-,25-,26-/m0/s1
InChIKey
WPTAROWBMZVECB-CQJMVLFOSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
5
Molar refractivity
173.35
TPSA
204.22
LogP / Solubility
WLOGP
2.36
MLOGP
2.13
XLogP3
2.3
Consensus LogP
2.26
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.8
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
No
Log Kp (skin permeation)
-5.04
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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![CAS 355406-09-6 1-(2-Methoxyethyl)-2-Methyl-4,9-dioxo-3-(pyrazin-2-ylMethyl)-4,9-dihydro-1H-naphtho[2,3-d]iMidazol-3-iuM chloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/355406-09-6(2).gif)