3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid

C29H31N5O6 — CID 20616383

About 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid

3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 20616383) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
• PubChem CID: 20616383
• Molecular Formula: C29H31N5O6
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.23
• IUPAC Name: 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(NC(=O)CN(C)C(=O)CN(CCC(=O)O)C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C29H31N5O6/c1-20-8-6-7-11-24(20)32-29(40)31-23-14-12-22(13-15-23)30-25(35)18-33(2)26(36)19-34(17-16-27(37)38)28(39)21-9-4-3-5-10-21/h3-15H,16-19H2,1-2H3,(H,30,35)(H,37,38)(H2,31,32,40)
• InChIKey: KFMNKPYVAAZJEG-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

The IUPAC name of 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid (CID 20616383) is 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid.

What is the SMILES notation for 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

The canonical SMILES for 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(NC(=O)CN(C)C(=O)CN(CCC(=O)O)C(=O)c2ccccc2)cc1.

What is the InChIKey of 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

The InChIKey is KFMNKPYVAAZJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-20-8-6-7-11-24(20)32-29(40)31-23-14-12-22(13-15-23)30-25(35)18-33(2)26(36)19-34(17-16-27(37)38)28(39)21-9-4-3-5-10-21/h3-15H,16-19H2,1-2H3,(H,30,35)(H,37,38)(H2,31,32,40).

What are the key properties of 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 545.60 g/mol, XLogP of 3.65, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 20616383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).