(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide

C31H38N6O3S — CID 58911897

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 58911897) has the molecular formula C31H38N6O3S and a molecular weight of 574.75 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 58911897
• Molecular Formula: C31H38N6O3S
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.27
• IUPAC Name: (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccncc2)nc1-c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C31H38N6O3S/c1-20(32-2)27(38)34-26(22-12-7-4-8-13-22)31(40)37-19-9-14-24(37)28(39)36-30-25(21-10-5-3-6-11-21)35-29(41-30)23-15-17-33-18-16-23/h3,5-6,10-11,15-18,20,22,24,26,32H,4,7-9,12-14,19H2,1-2H3,(H,34,38)(H,36,39)/t20-,24-,26-/m0/s1
• InChIKey: DIWZKRLQXDXHNY-RJWMVNQGSA-N
• XLogP: 4.47
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide (CID 58911897) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ccncc2)nc1-c1ccccc1)C1CCCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is DIWZKRLQXDXHNY-RJWMVNQGSA-N. The full InChI is InChI=1S/C31H38N6O3S/c1-20(32-2)27(38)34-26(22-12-7-4-8-13-22)31(40)37-19-9-14-24(37)28(39)36-30-25(21-10-5-3-6-11-21)35-29(41-30)23-15-17-33-18-16-23/h3,5-6,10-11,15-18,20,22,24,26,32H,4,7-9,12-14,19H2,1-2H3,(H,34,38)(H,36,39)/t20-,24-,26-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).