5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide

C31H35ClN4O6S — CID 59073590

About 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide (PubChem CID 59073590) has the molecular formula C31H35ClN4O6S and a molecular weight of 627.16 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide
• PubChem CID: 59073590
• Molecular Formula: C31H35ClN4O6S
• Molecular Weight: 627.16 g/mol
• Exact Mass: 626.20
• IUPAC Name: 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide
• SMILES: O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1ccc(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C31H35ClN4O6S/c32-23-13-11-22(12-14-23)27-15-16-28(42-27)31(39)35-25(19-21-7-2-1-3-8-21)30(38)34-24-9-6-18-36(20-26(24)37)43(40,41)29-10-4-5-17-33-29/h4-5,10-17,21,24-25H,1-3,6-9,18-20H2,(H,34,38)(H,35,39)/t24-,25-/m0/s1
• InChIKey: MCVQGZSYZFFKFH-DQEYMECFSA-N
• XLogP: 4.60
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.16
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide (CID 59073590) is 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O)c1ccc(-c2ccc(Cl)cc2)o1.

What is the InChIKey of 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide?

The InChIKey is MCVQGZSYZFFKFH-DQEYMECFSA-N. The full InChI is InChI=1S/C31H35ClN4O6S/c32-23-13-11-22(12-14-23)27-15-16-28(42-27)31(39)35-25(19-21-7-2-1-3-8-21)30(38)34-24-9-6-18-36(20-26(24)37)43(40,41)29-10-4-5-17-33-29/h4-5,10-17,21,24-25H,1-3,6-9,18-20H2,(H,34,38)(H,35,39)/t24-,25-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide?

5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide has a molecular weight of 627.16 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 59073590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).