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

C31H39N5O5S — CID 69039176

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

(2-phenyl-1H-imidazol-5-yl) N-[(3S)-1-[(2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 69039176) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is (2-phenyl-1H-imidazol-5-yl) N-[(3S)-1-[(2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: (2-phenyl-1H-imidazol-5-yl) N-[(3S)-1-[(2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
• PubChem CID: 69039176
• Molecular Formula: C31H39N5O5S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.27
• IUPAC Name: (2-phenyl-1H-imidazol-5-yl) N-[(3S)-1-[(2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
• SMILES: CC(C)N(C)[C@@H]1CCC(N2CC[C@H](NC(=O)Oc3cnc(-c4ccccc4)[nH]3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C31H39N5O5S/c1-21(2)35(3)24-14-15-27(23(18-24)20-42(39,40)25-12-8-5-9-13-25)36-17-16-26(30(36)37)33-31(38)41-28-19-32-29(34-28)22-10-6-4-7-11-22/h4-13,19,21,23-24,26-27H,14-18,20H2,1-3H3,(H,32,34)(H,33,38)/t23-,24+,26-,27?/m0/s1
• InChIKey: ONEPNVUULKWEBR-IRHANCAHSA-N
• XLogP: 4.12
• TPSA: 124.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2-phenyl-1H-imidazol-5-yl) N-[(3S)-1-[(2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate (CID 69039176) is (2-phenyl-1H-imidazol-5-yl) N-[(3S)-1-[(2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for (2-phenyl-1H-imidazol-5-yl) N-[(3S)-1-[(2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate is CC(C)N(C)[C@@H]1CCC(N2CC[C@H](NC(=O)Oc3cnc(-c4ccccc4)[nH]3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

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

The InChIKey is ONEPNVUULKWEBR-IRHANCAHSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-21(2)35(3)24-14-15-27(23(18-24)20-42(39,40)25-12-8-5-9-13-25)36-17-16-26(30(36)37)33-31(38)41-28-19-32-29(34-28)22-10-6-4-7-11-22/h4-13,19,21,23-24,26-27H,14-18,20H2,1-3H3,(H,32,34)(H,33,38)/t23-,24+,26-,27?/m0/s1.

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

(2-phenyl-1H-imidazol-5-yl) N-[(3S)-1-[(2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 593.75 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-phenyl-1H-imidazol-5-yl) N-[(3S)-1-[(2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 69039176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).