N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide

C25H36N4O5S — CID 59073604

About N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide (PubChem CID 59073604) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide
• PubChem CID: 59073604
• Molecular Formula: C25H36N4O5S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.24
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide
• SMILES: O=C(N[C@@H](CC1CCCCC1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O)C1CCC1
• InChI: InChI=1S/C25H36N4O5S/c30-22-17-29(35(33,34)23-13-4-5-14-26-23)15-7-12-20(22)27-25(32)21(16-18-8-2-1-3-9-18)28-24(31)19-10-6-11-19/h4-5,13-14,18-21H,1-3,6-12,15-17H2,(H,27,32)(H,28,31)/t20?,21-/m0/s1
• InChIKey: GPIKRAJOPWBFKP-LBAQZLPGSA-N
• XLogP: 2.18
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide (CID 59073604) is N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1=O)C1CCC1.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide?

The InChIKey is GPIKRAJOPWBFKP-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H36N4O5S/c30-22-17-29(35(33,34)23-13-4-5-14-26-23)15-7-12-20(22)27-25(32)21(16-18-8-2-1-3-9-18)28-24(31)19-10-6-11-19/h4-5,13-14,18-21H,1-3,6-12,15-17H2,(H,27,32)(H,28,31)/t20?,21-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide?

N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide has a molecular weight of 504.65 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]propan-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 59073604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).