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

C27H36N4O6S — CID 10098917

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

N-[(2S)-3-(4-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 10098917) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is N-[(2S)-3-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
• PubChem CID: 10098917
• Molecular Formula: C27H36N4O6S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.24
• IUPAC Name: N-[(2S)-3-(4-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
• SMILES: CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(S(=O)(=O)c3ccccn3)CC2=O)CC1
• InChI: InChI=1S/C27H36N4O6S/c1-18-8-11-20(12-9-18)16-22(30-27(34)24-6-5-15-37-24)26(33)29-21-13-10-19(2)31(17-23(21)32)38(35,36)25-7-3-4-14-28-25/h3-7,14-15,18-22H,8-13,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18?,19-,20?,21+,22+/m1/s1
• InChIKey: UWIUSTCLSVVZSO-WHVLVZFFSA-N
• XLogP: 2.92
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (CID 10098917) is N-[(2S)-3-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide is CC1CCC(C[C@H](NC(=O)c2ccco2)C(=O)N[C@H]2CC[C@@H](C)N(S(=O)(=O)c3ccccn3)CC2=O)CC1.

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

The InChIKey is UWIUSTCLSVVZSO-WHVLVZFFSA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-18-8-11-20(12-9-18)16-22(30-27(34)24-6-5-15-37-24)26(33)29-21-13-10-19(2)31(17-23(21)32)38(35,36)25-7-3-4-14-28-25/h3-7,14-15,18-22H,8-13,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18?,19-,20?,21+,22+/m1/s1.

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

N-[(2S)-3-(4-methylcyclohexyl)-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 544.67 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-methylcyclohexyl)-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 10098917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).