3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

C35H37N3O4 — CID 18346958

About 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 18346958) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 18346958
• Molecular Formula: C35H37N3O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.28
• IUPAC Name: 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)CC(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C35H37N3O4/c1-25(2)27-17-19-31(20-18-27)37-35(42)38(23-26-13-15-30(16-14-26)34(41)36-22-21-33(39)40)24-32(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-20,25,32H,21-24H2,1-2H3,(H,36,41)(H,37,42)(H,39,40)
• InChIKey: MNQPOPQACDHSBR-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 18346958) is 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is CC(C)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)CC(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is MNQPOPQACDHSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-25(2)27-17-19-31(20-18-27)37-35(42)38(23-26-13-15-30(16-14-26)34(41)36-22-21-33(39)40)24-32(28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-20,25,32H,21-24H2,1-2H3,(H,36,41)(H,37,42)(H,39,40).

What are the key properties of 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 563.70 g/mol, XLogP of 6.88, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 18346958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).