3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid

C36H44N4O7 — CID 23940807

About 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23940807) has the molecular formula C36H44N4O7 and a molecular weight of 644.77 g/mol. Its IUPAC name is 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 23940807
• Molecular Formula: C36H44N4O7
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.32
• IUPAC Name: 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
• SMILES: COc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC(CC(=O)O)c4ccc(C)cc4)cc3NC(=O)CC(C)(C)C)CC2)cc1OC
• InChI: InChI=1S/C36H44N4O7/c1-23-7-9-24(10-8-23)27(21-33(42)43)38-34(44)25-11-13-29(28(19-25)37-32(41)22-36(2,3)4)39-15-17-40(18-16-39)35(45)26-12-14-30(46-5)31(20-26)47-6/h7-14,19-20,27H,15-18,21-22H2,1-6H3,(H,37,41)(H,38,44)(H,42,43)
• InChIKey: LZJUBDYUSQCTRT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The IUPAC name of 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23940807) is 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is COc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC(CC(=O)O)c4ccc(C)cc4)cc3NC(=O)CC(C)(C)C)CC2)cc1OC.

What is the InChIKey of 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The InChIKey is LZJUBDYUSQCTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O7/c1-23-7-9-24(10-8-23)27(21-33(42)43)38-34(44)25-11-13-29(28(19-25)37-32(41)22-36(2,3)4)39-15-17-40(18-16-39)35(45)26-12-14-30(46-5)31(20-26)47-6/h7-14,19-20,27H,15-18,21-22H2,1-6H3,(H,37,41)(H,38,44)(H,42,43).

What are the key properties of 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 644.77 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23940807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).