4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C32H40N6O9 — CID 20714315

About 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid

4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 20714315) has the molecular formula C32H40N6O9 and a molecular weight of 652.71 g/mol. Its IUPAC name is 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 20714315
• Molecular Formula: C32H40N6O9
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.29
• IUPAC Name: 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CNC(=O)Nc1ccc(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)c3ccccc3)C(=O)C2(C)C)cc1
• InChI: InChI=1S/C32H40N6O9/c1-18(2)15-23(27(42)35-22(16-24(39)40)26(41)36-25(28(43)44)20-9-7-6-8-10-20)38-29(45)32(3,4)37(31(38)47)17-19-11-13-21(14-12-19)34-30(46)33-5/h6-14,18,22-23,25H,15-17H2,1-5H3,(H,35,42)(H,36,41)(H,39,40)(H,43,44)(H2,33,34,46)
• InChIKey: RHWLZZYFJDRLCH-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 214.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 20714315) is 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CNC(=O)Nc1ccc(CN2C(=O)N(C(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)c3ccccc3)C(=O)C2(C)C)cc1.

What is the InChIKey of 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is RHWLZZYFJDRLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O9/c1-18(2)15-23(27(42)35-22(16-24(39)40)26(41)36-25(28(43)44)20-9-7-6-8-10-20)38-29(45)32(3,4)37(31(38)47)17-19-11-13-21(14-12-19)34-30(46)33-5/h6-14,18,22-23,25H,15-17H2,1-5H3,(H,35,42)(H,36,41)(H,39,40)(H,43,44)(H2,33,34,46).

What are the key properties of 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 652.71 g/mol, XLogP of 2.30, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20714315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).