N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide

C26H33N5O5S — CID 58358950

About N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide

N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide (PubChem CID 58358950) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide
• PubChem CID: 58358950
• Molecular Formula: C26H33N5O5S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC2CCCO2)S(=O)(=O)c2cn(C)cn2)n1
• InChI: InChI=1S/C26H33N5O5S/c1-19-8-6-12-22(28-19)26(33)29-23(14-20-9-4-3-5-10-20)24(32)16-31(15-21-11-7-13-36-21)37(34,35)25-17-30(2)18-27-25/h3-6,8-10,12,17-18,21,23-24,32H,7,11,13-16H2,1-2H3,(H,29,33)/t21?,23-,24+/m0/s1
• InChIKey: WQUYRYBKKXDAIL-RPFBHVFUSA-N
• XLogP: 1.70
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide (CID 58358950) is N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC2CCCO2)S(=O)(=O)c2cn(C)cn2)n1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide?

The InChIKey is WQUYRYBKKXDAIL-RPFBHVFUSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-19-8-6-12-22(28-19)26(33)29-23(14-20-9-4-3-5-10-20)24(32)16-31(15-21-11-7-13-36-21)37(34,35)25-17-30(2)18-27-25/h3-6,8-10,12,17-18,21,23-24,32H,7,11,13-16H2,1-2H3,(H,29,33)/t21?,23-,24+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide?

N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 1.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 58358950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).