(2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide

C27H44N4O6S — CID 91284892

About (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide

(2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide (PubChem CID 91284892) has the molecular formula C27H44N4O6S and a molecular weight of 552.74 g/mol. Its IUPAC name is (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide
• PubChem CID: 91284892
• Molecular Formula: C27H44N4O6S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.30
• IUPAC Name: (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2cccc[n+]2[O-])C[C@@H]1O
• InChI: InChI=1S/C27H44N4O6S/c1-19(2)17-23(28-25(33)15-13-21-9-5-4-6-10-21)27(34)29-22-14-12-20(3)31(18-24(22)32)38(36,37)26-11-7-8-16-30(26)35/h7-8,11,16,19-24,32H,4-6,9-10,12-15,17-18H2,1-3H3,(H,28,33)(H,29,34)/t20-,22+,23+,24+/m1/s1
• InChIKey: OJSYCHSLRPYAHL-KAMZKSLDSA-N
• XLogP: 2.23
• TPSA: 142.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide (CID 91284892) is (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2cccc[n+]2[O-])C[C@@H]1O.

What is the InChIKey of (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide?

The InChIKey is OJSYCHSLRPYAHL-KAMZKSLDSA-N. The full InChI is InChI=1S/C27H44N4O6S/c1-19(2)17-23(28-25(33)15-13-21-9-5-4-6-10-21)27(34)29-22-14-12-20(3)31(18-24(22)32)38(36,37)26-11-7-8-16-30(26)35/h7-8,11,16,19-24,32H,4-6,9-10,12-15,17-18H2,1-3H3,(H,28,33)(H,29,34)/t20-,22+,23+,24+/m1/s1.

What are the key properties of (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide?

(2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide has a molecular weight of 552.74 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-cyclohexylpropanoylamino)-N-[(3S,4S,7R)-3-hydroxy-7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]-4-methylpentanamide is sourced from PubChem (CID 91284892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).