N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide

C29H35N7O5S — CID 10371249

About N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide

N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide (PubChem CID 10371249) has the molecular formula C29H35N7O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide
• PubChem CID: 10371249
• Molecular Formula: C29H35N7O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.24
• IUPAC Name: N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide
• SMILES: C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2cnnn2-c2ccccc2)C(=O)CN1S(=O)(=O)c1ccccn1
• InChI: InChI=1S/C29H35N7O5S/c1-20-14-15-23(26(37)19-35(20)42(40,41)27-13-7-8-16-30-27)32-28(38)24(17-21-9-5-6-10-21)33-29(39)25-18-31-34-36(25)22-11-3-2-4-12-22/h2-4,7-8,11-13,16,18,20-21,23-24H,5-6,9-10,14-15,17,19H2,1H3,(H,32,38)(H,33,39)/t20-,23+,24+/m1/s1
• InChIKey: DUKABDVCRXMLIF-QDSKXPNFSA-N
• XLogP: 2.27
• TPSA: 156.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide?

The IUPAC name of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide (CID 10371249) is N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide is C[C@@H]1CC[C@H](NC(=O)[C@H](CC2CCCC2)NC(=O)c2cnnn2-c2ccccc2)C(=O)CN1S(=O)(=O)c1ccccn1.

What is the InChIKey of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide?

The InChIKey is DUKABDVCRXMLIF-QDSKXPNFSA-N. The full InChI is InChI=1S/C29H35N7O5S/c1-20-14-15-23(26(37)19-35(20)42(40,41)27-13-7-8-16-30-27)32-28(38)24(17-21-9-5-6-10-21)33-29(39)25-18-31-34-36(25)22-11-3-2-4-12-22/h2-4,7-8,11-13,16,18,20-21,23-24H,5-6,9-10,14-15,17,19H2,1H3,(H,32,38)(H,33,39)/t20-,23+,24+/m1/s1.

What are the key properties of N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide?

N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide has a molecular weight of 593.71 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclopentyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]-3-phenyltriazole-4-carboxamide is sourced from PubChem (CID 10371249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).