3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid

C34H41N5O5 — CID 23763349

About 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23763349) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 23763349
• Molecular Formula: C34H41N5O5
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.31
• IUPAC Name: 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCCN(C(=O)CC(C)(C)C)CC3)c(NC(=O)c3cccnc3)c2)cc1
• InChI: InChI=1S/C34H41N5O5/c1-23-8-10-24(11-9-23)27(20-31(41)42)36-32(43)25-12-13-29(28(19-25)37-33(44)26-7-5-14-35-22-26)38-15-6-16-39(18-17-38)30(40)21-34(2,3)4/h5,7-14,19,22,27H,6,15-18,20-21H2,1-4H3,(H,36,43)(H,37,44)(H,41,42)
• InChIKey: BFGJQRLYUVCKQB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The IUPAC name of 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23763349) is 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCCN(C(=O)CC(C)(C)C)CC3)c(NC(=O)c3cccnc3)c2)cc1.

What is the InChIKey of 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The InChIKey is BFGJQRLYUVCKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-23-8-10-24(11-9-23)27(20-31(41)42)36-32(43)25-12-13-29(28(19-25)37-33(44)26-7-5-14-35-22-26)38-15-6-16-39(18-17-38)30(40)21-34(2,3)4/h5,7-14,19,22,27H,6,15-18,20-21H2,1-4H3,(H,36,43)(H,37,44)(H,41,42).

What are the key properties of 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 599.73 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23763349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).