methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate

C31H30N4O4 — CID 134958537

About methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate

methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate (PubChem CID 134958537) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate
• PubChem CID: 134958537
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate
• SMILES: COC(=O)N[C@@]1([C@H](C(=O)c2nccn2C(C)C)c2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C31H30N4O4/c1-21(2)34-19-18-32-28(34)27(36)26(23-14-8-5-9-15-23)31(33-30(38)39-3)24-16-10-11-17-25(24)35(29(31)37)20-22-12-6-4-7-13-22/h4-19,21,26H,20H2,1-3H3,(H,33,38)/t26-,31-/m0/s1
• InChIKey: GBVWZHIJILBFGF-HVNZXBJASA-N
• XLogP: 5.23
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate?

The IUPAC name of methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate (CID 134958537) is methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate?

The canonical SMILES for methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate is COC(=O)N[C@@]1([C@H](C(=O)c2nccn2C(C)C)c2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21.

What is the InChIKey of methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate?

The InChIKey is GBVWZHIJILBFGF-HVNZXBJASA-N. The full InChI is InChI=1S/C31H30N4O4/c1-21(2)34-19-18-32-28(34)27(36)26(23-14-8-5-9-15-23)31(33-30(38)39-3)24-16-10-11-17-25(24)35(29(31)37)20-22-12-6-4-7-13-22/h4-19,21,26H,20H2,1-3H3,(H,33,38)/t26-,31-/m0/s1.

What are the key properties of methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate?

methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate has a molecular weight of 522.61 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R)-1-benzyl-2-oxo-3-[(1R)-2-oxo-1-phenyl-2-(1-propan-2-ylimidazol-2-yl)ethyl]indol-3-yl]carbamate is sourced from PubChem (CID 134958537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).