4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid

C36H36N4O9 — CID 69333477

About 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid

4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid (PubChem CID 69333477) has the molecular formula C36H36N4O9 and a molecular weight of 668.70 g/mol. Its IUPAC name is 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid
• PubChem CID: 69333477
• Molecular Formula: C36H36N4O9
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.25
• IUPAC Name: 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid
• SMILES: COc1cc(CC(=O)N2CC(OCc3ccccc3)CC2COc2ccc(C(=O)O)cc2[N+](=O)[O-])ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C36H36N4O9/c1-23-8-6-7-11-29(23)37-36(44)38-30-14-12-25(16-33(30)47-2)17-34(41)39-20-28(48-21-24-9-4-3-5-10-24)19-27(39)22-49-32-15-13-26(35(42)43)18-31(32)40(45)46/h3-16,18,27-28H,17,19-22H2,1-2H3,(H,42,43)(H2,37,38,44)
• InChIKey: RBFHZTRBEYLGQA-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 169.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid?

The IUPAC name of 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid (CID 69333477) is 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid.

What is the SMILES notation for 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid?

The canonical SMILES for 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid is COc1cc(CC(=O)N2CC(OCc3ccccc3)CC2COc2ccc(C(=O)O)cc2[N+](=O)[O-])ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid?

The InChIKey is RBFHZTRBEYLGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O9/c1-23-8-6-7-11-29(23)37-36(44)38-30-14-12-25(16-33(30)47-2)17-34(41)39-20-28(48-21-24-9-4-3-5-10-24)19-27(39)22-49-32-15-13-26(35(42)43)18-31(32)40(45)46/h3-16,18,27-28H,17,19-22H2,1-2H3,(H,42,43)(H2,37,38,44).

What are the key properties of 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid?

4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid has a molecular weight of 668.70 g/mol, XLogP of 6.06, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-phenylmethoxypyrrolidin-2-yl]methoxy]-3-nitrobenzoic acid is sourced from PubChem (CID 69333477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).