(3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate

C38H45N5O5S — CID 69039653

About (3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate

(3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 69039653) has the molecular formula C38H45N5O5S and a molecular weight of 683.88 g/mol. Its IUPAC name is (3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: (3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
• PubChem CID: 69039653
• Molecular Formula: C38H45N5O5S
• Molecular Weight: 683.88 g/mol
• Exact Mass: 683.31
• IUPAC Name: (3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)Oc3cnc(-c4ccccc4)n3Cc3ccccc3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C38H45N5O5S/c1-27(2)41(3)31-19-20-34(30(23-31)26-49(46,47)32-17-11-6-12-18-32)42-22-21-33(37(42)44)40-38(45)48-35-24-39-36(29-15-9-5-10-16-29)43(35)25-28-13-7-4-8-14-28/h4-18,24,27,30-31,33-34H,19-23,25-26H2,1-3H3,(H,40,45)/t30-,31+,33-,34-/m0/s1
• InChIKey: SPMJMPODWHGSES-ZFINIAKPSA-N
• XLogP: 5.64
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.88
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate (CID 69039653) is (3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for (3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)Oc3cnc(-c4ccccc4)n3Cc3ccccc3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

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

The InChIKey is SPMJMPODWHGSES-ZFINIAKPSA-N. The full InChI is InChI=1S/C38H45N5O5S/c1-27(2)41(3)31-19-20-34(30(23-31)26-49(46,47)32-17-11-6-12-18-32)42-22-21-33(37(42)44)40-38(45)48-35-24-39-36(29-15-9-5-10-16-29)43(35)25-28-13-7-4-8-14-28/h4-18,24,27,30-31,33-34H,19-23,25-26H2,1-3H3,(H,40,45)/t30-,31+,33-,34-/m0/s1.

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

(3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 683.88 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-benzyl-2-phenylimidazol-4-yl) N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 69039653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).