CAS RN: 2098799-80-3
(2S,4R)-1-((S)-2-(tert-Butyl)-4-oxo-6,9,12-trioxa-3-azapentadec-14-yn-1-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS2098799-80-3
- Purity/Analytical Methods: >99.0%
2098799-80-3 / (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Basic Information
CAS
2098799-80-3
Multi CAS
No
Molecular Formula
C31H42N4O7S
Molecular Weight
614.800000
Exact Mass
614.277421
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCC#C)O
InChI
InChI=1S/C31H42N4O7S/c1-6-11-40-12-13-41-14-15-42-19-26(37)34-28(31(3,4)5)30(39)35-18-24(36)16-25(35)29(38)32-17-22-7-9-23(10-8-22)27-21(2)33-20-43-27/h1,7-10,20,24-25,28,36H,11-19H2,2-5H3,(H,32,38)(H,34,37)/t24-,25+,28-/m1/s1
InChIKey
HHXQNDSXTCIWSG-CERRFVOPSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
11
Fraction Csp3
0.55
Rotatable bonds
15
H-bond acceptors
9
H-bond donors
3
Molar refractivity
162.93
TPSA
139.32
LogP / Solubility
WLOGP
1.91
MLOGP
1.73
XLogP3
2
Consensus LogP
1.88
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.11
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
5.5
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