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

C33H38N4O7 — CID 142036177

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

4-[[1-[2-[3-butan-2-yl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-2-methyl-3-nitrobenzoic acid (PubChem CID 142036177) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is 4-[[1-[2-[3-butan-2-yl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-2-methyl-3-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-[3-butan-2-yl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-2-methyl-3-nitrobenzoic acid
• PubChem CID: 142036177
• Molecular Formula: C33H38N4O7
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.27
• IUPAC Name: 4-[[1-[2-[3-butan-2-yl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-2-methyl-3-nitrobenzoic acid
• SMILES: CCC(C)c1cc(CC(=O)N2CCCC2COc2ccc(C(=O)O)c(C)c2[N+](=O)[O-])ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C33H38N4O7/c1-5-20(2)26-17-23(12-14-28(26)35-33(41)34-27-11-7-6-9-21(27)3)18-30(38)36-16-8-10-24(36)19-44-29-15-13-25(32(39)40)22(4)31(29)37(42)43/h6-7,9,11-15,17,20,24H,5,8,10,16,18-19H2,1-4H3,(H,39,40)(H2,34,35,41)
• InChIKey: MUEQWHXITDTMCX-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 151.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-butan-2-yl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-2-methyl-3-nitrobenzoic acid?

The IUPAC name of 4-[[1-[2-[3-butan-2-yl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-2-methyl-3-nitrobenzoic acid (CID 142036177) is 4-[[1-[2-[3-butan-2-yl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-2-methyl-3-nitrobenzoic acid.

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

The canonical SMILES for 4-[[1-[2-[3-butan-2-yl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-2-methyl-3-nitrobenzoic acid is CCC(C)c1cc(CC(=O)N2CCCC2COc2ccc(C(=O)O)c(C)c2[N+](=O)[O-])ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is MUEQWHXITDTMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-5-20(2)26-17-23(12-14-28(26)35-33(41)34-27-11-7-6-9-21(27)3)18-30(38)36-16-8-10-24(36)19-44-29-15-13-25(32(39)40)22(4)31(29)37(42)43/h6-7,9,11-15,17,20,24H,5,8,10,16,18-19H2,1-4H3,(H,39,40)(H2,34,35,41).

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

4-[[1-[2-[3-butan-2-yl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-2-methyl-3-nitrobenzoic acid has a molecular weight of 602.69 g/mol, XLogP of 6.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[3-butan-2-yl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-2-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 142036177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).