CAS RN: 2098799-78-9
(2S,4R)-1-((S)-3,3-Dimethyl-2-(2-(prop-2-yn-1-yloxy)acetamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2098799-78-9
- Purity/Analytical Methods: >99.0%
2098799-78-9 / (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-prop-2-ynoxyacetyl)amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Basic Information
CAS
2098799-78-9
Multi CAS
No
Molecular Formula
C27H34N4O5S
Molecular Weight
526.600000
Exact Mass
526.224991
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)COCC#C)O
InChI
InChI=1S/C27H34N4O5S/c1-6-11-36-15-22(33)30-24(27(3,4)5)26(35)31-14-20(32)12-21(31)25(34)28-13-18-7-9-19(10-8-18)23-17(2)29-16-37-23/h1,7-10,16,20-21,24,32H,11-15H2,2-5H3,(H,28,34)(H,30,33)/t20-,21+,24-/m1/s1
InChIKey
UGJHKPQUMUDIQJ-ZFGGDYGUSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
11
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
3
Molar refractivity
141.3
TPSA
120.86
LogP / Solubility
WLOGP
1.88
MLOGP
1.69
XLogP3
2.3
Consensus LogP
1.96
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-4.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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