3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid

C35H36N4O8 — CID 18404567

About 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid

3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid (PubChem CID 18404567) has the molecular formula C35H36N4O8 and a molecular weight of 640.69 g/mol. Its IUPAC name is 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid
• PubChem CID: 18404567
• Molecular Formula: C35H36N4O8
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.25
• IUPAC Name: 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid
• SMILES: COc1cc(N(C(C)=O)c2ccc(C(CC(=O)O)NC(=O)c3ccc(OC)c(OC)c3)cc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C35H36N4O8/c1-21-8-6-7-9-27(21)37-35(44)38-28-16-15-26(19-31(28)46-4)39(22(2)40)25-13-10-23(11-14-25)29(20-33(41)42)36-34(43)24-12-17-30(45-3)32(18-24)47-5/h6-19,29H,20H2,1-5H3,(H,36,43)(H,41,42)(H2,37,38,44)
• InChIKey: NRYFJQCFGCPEQR-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 155.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid?

The IUPAC name of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid (CID 18404567) is 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid is COc1cc(N(C(C)=O)c2ccc(C(CC(=O)O)NC(=O)c3ccc(OC)c(OC)c3)cc2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid?

The InChIKey is NRYFJQCFGCPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O8/c1-21-8-6-7-9-27(21)37-35(44)38-28-16-15-26(19-31(28)46-4)39(22(2)40)25-13-10-23(11-14-25)29(20-33(41)42)36-34(43)24-12-17-30(45-3)32(18-24)47-5/h6-19,29H,20H2,1-5H3,(H,36,43)(H,41,42)(H2,37,38,44).

What are the key properties of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid?

3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid has a molecular weight of 640.69 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 18404567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).