3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid

C34H39N5O8 — CID 58599274

About 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid

3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 58599274) has the molecular formula C34H39N5O8 and a molecular weight of 645.71 g/mol. Its IUPAC name is 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
• PubChem CID: 58599274
• Molecular Formula: C34H39N5O8
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.28
• IUPAC Name: 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(NC(=O)CN(CCC(C)C)C(=O)CN(CCC(=O)O)C(=O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C34H39N5O8/c1-22(2)14-16-38(31(41)20-39(17-15-32(42)43)33(44)24-8-13-28-29(18-24)47-21-46-28)19-30(40)35-25-9-11-26(12-10-25)36-34(45)37-27-7-5-4-6-23(27)3/h4-13,18,22H,14-17,19-21H2,1-3H3,(H,35,40)(H,42,43)(H2,36,37,45)
• InChIKey: VZNNKIWNCRVAJO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 166.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

The IUPAC name of 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid (CID 58599274) is 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid.

What is the SMILES notation for 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

The canonical SMILES for 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(NC(=O)CN(CCC(C)C)C(=O)CN(CCC(=O)O)C(=O)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

The InChIKey is VZNNKIWNCRVAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O8/c1-22(2)14-16-38(31(41)20-39(17-15-32(42)43)33(44)24-8-13-28-29(18-24)47-21-46-28)19-30(40)35-25-9-11-26(12-10-25)36-34(45)37-27-7-5-4-6-23(27)3/h4-13,18,22H,14-17,19-21H2,1-3H3,(H,35,40)(H,42,43)(H2,36,37,45).

What are the key properties of 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 645.71 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-benzodioxole-5-carbonyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 58599274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).