N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide

C31H39N5O4S — CID 91203686

About N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide (PubChem CID 91203686) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide
• PubChem CID: 91203686
• Molecular Formula: C31H39N5O4S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.27
• IUPAC Name: N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cnc(-c4ccccc4)[nH]3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C31H39N5O4S/c1-21(2)35(3)24-14-15-28(23(18-24)20-41(39,40)25-12-8-5-9-13-25)36-17-16-26(31(36)38)34-30(37)27-19-32-29(33-27)22-10-6-4-7-11-22/h4-13,19,21,23-24,26,28H,14-18,20H2,1-3H3,(H,32,33)(H,34,37)/t23-,24+,26-,28-/m0/s1
• InChIKey: RTYRHSHZVKKBND-CBZDIVBHSA-N
• XLogP: 3.76
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide?

The IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide (CID 91203686) is N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide.

What is the SMILES notation for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide?

The canonical SMILES for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cnc(-c4ccccc4)[nH]3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide?

The InChIKey is RTYRHSHZVKKBND-CBZDIVBHSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-21(2)35(3)24-14-15-28(23(18-24)20-41(39,40)25-12-8-5-9-13-25)36-17-16-26(31(36)38)34-30(37)27-19-32-29(33-27)22-10-6-4-7-11-22/h4-13,19,21,23-24,26,28H,14-18,20H2,1-3H3,(H,32,33)(H,34,37)/t23-,24+,26-,28-/m0/s1.

What are the key properties of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide?

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide has a molecular weight of 577.75 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 91203686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).