3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid

C35H50N6O7 — CID 54106166

About 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid

3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid (PubChem CID 54106166) has the molecular formula C35H50N6O7 and a molecular weight of 666.82 g/mol. Its IUPAC name is 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid
• PubChem CID: 54106166
• Molecular Formula: C35H50N6O7
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.37
• IUPAC Name: 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid
• SMILES: COc1cc(CCC(=O)NCC(C)(C)CNC(=O)N(CCCN2CCCC2=O)C(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C35H50N6O7/c1-24-10-6-7-11-27(24)38-33(46)39-28-15-13-26(21-29(28)48-5)14-16-30(42)36-22-35(3,4)23-37-34(47)41(25(2)20-32(44)45)19-9-18-40-17-8-12-31(40)43/h6-7,10-11,13,15,21,25H,8-9,12,14,16-20,22-23H2,1-5H3,(H,36,42)(H,37,47)(H,44,45)(H2,38,39,46)
• InChIKey: NDXQQHCMNQWSKB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 169.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid?

The IUPAC name of 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid (CID 54106166) is 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid.

What is the SMILES notation for 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid?

The canonical SMILES for 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid is COc1cc(CCC(=O)NCC(C)(C)CNC(=O)N(CCCN2CCCC2=O)C(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid?

The InChIKey is NDXQQHCMNQWSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N6O7/c1-24-10-6-7-11-27(24)38-33(46)39-28-15-13-26(21-29(28)48-5)14-16-30(42)36-22-35(3,4)23-37-34(47)41(25(2)20-32(44)45)19-9-18-40-17-8-12-31(40)43/h6-7,10-11,13,15,21,25H,8-9,12,14,16-20,22-23H2,1-5H3,(H,36,42)(H,37,47)(H,44,45)(H2,38,39,46).

What are the key properties of 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid?

3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid has a molecular weight of 666.82 g/mol, XLogP of 4.61, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]propanoylamino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid is sourced from PubChem (CID 54106166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).