methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate

C28H28N4O7 — CID 23820568

About methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate

methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 23820568) has the molecular formula C28H28N4O7 and a molecular weight of 532.55 g/mol. Its IUPAC name is methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate
• PubChem CID: 23820568
• Molecular Formula: C28H28N4O7
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate
• SMILES: COC(=O)C1CC(C(=O)NCc2ccc(OC)cc2)N(C(=O)Nc2ccccc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H28N4O7/c1-38-22-13-11-18(12-14-22)17-29-26(33)24-16-23(27(34)39-2)25(19-7-6-10-21(15-19)32(36)37)31(24)28(35)30-20-8-4-3-5-9-20/h3-15,23-25H,16-17H2,1-2H3,(H,29,33)(H,30,35)
• InChIKey: GGXCSHRABQLIRC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate?

The IUPAC name of methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate (CID 23820568) is methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate?

The canonical SMILES for methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate is COC(=O)C1CC(C(=O)NCc2ccc(OC)cc2)N(C(=O)Nc2ccccc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate?

The InChIKey is GGXCSHRABQLIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7/c1-38-22-13-11-18(12-14-22)17-29-26(33)24-16-23(27(34)39-2)25(19-7-6-10-21(15-19)32(36)37)31(24)28(35)30-20-8-4-3-5-9-20/h3-15,23-25H,16-17H2,1-2H3,(H,29,33)(H,30,35).

What are the key properties of methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate?

methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 532.55 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(4-methoxyphenyl)methylcarbamoyl]-2-(3-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23820568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).