3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid

C35H41N5O7 — CID 58599332

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

3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 58599332) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 g/mol. Its IUPAC name is 3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
• PubChem CID: 58599332
• Molecular Formula: C35H41N5O7
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.30
• IUPAC Name: 3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
• SMILES: CC(=O)c1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(NC(=O)Nc3ccccc3C)cc2)c1
• InChI: InChI=1S/C35H41N5O7/c1-23(2)16-18-39(32(43)22-40(19-17-33(44)45)34(46)27-10-7-9-26(20-27)25(4)41)21-31(42)36-28-12-14-29(15-13-28)37-35(47)38-30-11-6-5-8-24(30)3/h5-15,20,23H,16-19,21-22H2,1-4H3,(H,36,42)(H,44,45)(H2,37,38,47)
• InChIKey: SWZPYIJVJHAWDM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid (CID 58599332) is 3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid is CC(=O)c1cccc(C(=O)N(CCC(=O)O)CC(=O)N(CCC(C)C)CC(=O)Nc2ccc(NC(=O)Nc3ccccc3C)cc2)c1.

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

The InChIKey is SWZPYIJVJHAWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O7/c1-23(2)16-18-39(32(43)22-40(19-17-33(44)45)34(46)27-10-7-9-26(20-27)25(4)41)21-31(42)36-28-12-14-29(15-13-28)37-35(47)38-30-11-6-5-8-24(30)3/h5-15,20,23H,16-19,21-22H2,1-4H3,(H,36,42)(H,44,45)(H2,37,38,47).

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

3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 643.74 g/mol, XLogP of 5.27, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 58599332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).