(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide

C27H30N4OS — CID 59124247

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide
SMILESCc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NC3(C#N)CC3)c3nccs3)cc2)cc1
InChIInChI=1S/C27H30N4OS/c1-18(2)16-23(25(32)31-27(17-28)12-13-27)30-24(26-29-14-15-33-26)22-10-8-21(9-11-22)20-6-4-19(3)5-7-20/h4-11,14-15,18,23-24,30H,12-13,16H2,1-3H3,(H,31,32)/t23-,24-/m0/s1
InChIKeyWDBKEDCWCADNQZ-ZEQRLZLVSA-N
MW458.63 g/mol
LogP5.38
Rot. Bonds9

About (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide (PubChem CID 59124247) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide
PubChem CID59124247
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide
SMILESCc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NC3(C#N)CC3)c3nccs3)cc2)cc1
InChIInChI=1S/C27H30N4OS/c1-18(2)16-23(25(32)31-27(17-28)12-13-27)30-24(26-29-14-15-33-26)22-10-8-21(9-11-22)20-6-4-19(3)5-7-20/h4-11,14-15,18,23-24,30H,12-13,16H2,1-3H3,(H,31,32)/t23-,24-/m0/s1
InChIKeyWDBKEDCWCADNQZ-ZEQRLZLVSA-N
XLogP5.38
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide (CID 59124247) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide is Cc1ccc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NC3(C#N)CC3)c3nccs3)cc2)cc1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide?
The InChIKey is WDBKEDCWCADNQZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-18(2)16-23(25(32)31-27(17-28)12-13-27)30-24(26-29-14-15-33-26)22-10-8-21(9-11-22)20-6-4-19(3)5-7-20/h4-11,14-15,18,23-24,30H,12-13,16H2,1-3H3,(H,31,32)/t23-,24-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide has a molecular weight of 458.63 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide is sourced from PubChem (CID 59124247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).