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

C25H30N4O6S — CID 10414118

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

N-[(2S)-3-(cyclopenten-1-yl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 10414118) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[(2S)-3-(cyclopenten-1-yl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(cyclopenten-1-yl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
• PubChem CID: 10414118
• Molecular Formula: C25H30N4O6S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[(2S)-3-(cyclopenten-1-yl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
• SMILES: C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1
• InChI: InChI=1S/C25H30N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-7,9-10,13-14,17,19-20H,2-3,8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1
• InChIKey: VJBNYTFCTIYDMG-HOJAQTOUSA-N
• XLogP: 2.20
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-(cyclopenten-1-yl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (CID 10414118) is N-[(2S)-3-(cyclopenten-1-yl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[(2S)-3-(cyclopenten-1-yl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide is C[C@@H]1CC[C@H](NC(=O)[C@H](CC2=CCCC2)NC(=O)c2ccco2)C(=O)CN1S(=O)(=O)c1ccccn1.

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

The InChIKey is VJBNYTFCTIYDMG-HOJAQTOUSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-17-11-12-19(21(30)16-29(17)36(33,34)23-10-4-5-13-26-23)27-24(31)20(15-18-7-2-3-8-18)28-25(32)22-9-6-14-35-22/h4-7,9-10,13-14,17,19-20H,2-3,8,11-12,15-16H2,1H3,(H,27,31)(H,28,32)/t17-,19+,20+/m1/s1.

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

N-[(2S)-3-(cyclopenten-1-yl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(cyclopenten-1-yl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 10414118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).