3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid

C36H38F3N5O7 — CID 20612531

About 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid

3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 20612531) has the molecular formula C36H38F3N5O7 and a molecular weight of 709.72 g/mol. Its IUPAC name is 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 20612531
• Molecular Formula: C36H38F3N5O7
• Molecular Weight: 709.72 g/mol
• Exact Mass: 709.27
• IUPAC Name: 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: COc1cc(CN2C(=O)N(C(CC3CC3)C(=O)NC(CC(=O)O)c3ccccc3)C(=O)C2(C)C(F)(F)F)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C36H38F3N5O7/c1-21-9-7-8-12-25(21)41-33(49)42-26-16-15-23(18-29(26)51-3)20-43-34(50)44(32(48)35(43,2)36(37,38)39)28(17-22-13-14-22)31(47)40-27(19-30(45)46)24-10-5-4-6-11-24/h4-12,15-16,18,22,27-28H,13-14,17,19-20H2,1-3H3,(H,40,47)(H,45,46)(H2,41,42,49)
• InChIKey: IIDFWELCIWNBOW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid (CID 20612531) is 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid is COc1cc(CN2C(=O)N(C(CC3CC3)C(=O)NC(CC(=O)O)c3ccccc3)C(=O)C2(C)C(F)(F)F)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is IIDFWELCIWNBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N5O7/c1-21-9-7-8-12-25(21)41-33(49)42-26-16-15-23(18-29(26)51-3)20-43-34(50)44(32(48)35(43,2)36(37,38)39)28(17-22-13-14-22)31(47)40-27(19-30(45)46)24-10-5-4-6-11-24/h4-12,15-16,18,22,27-28H,13-14,17,19-20H2,1-3H3,(H,40,47)(H,45,46)(H2,41,42,49).

What are the key properties of 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid?

3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 709.72 g/mol, XLogP of 6.23, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 20612531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).