3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C31H45N5O3 — CID 135138775

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 135138775) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
• PubChem CID: 135138775
• Molecular Formula: C31H45N5O3
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.35
• IUPAC Name: 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
• SMILES: Cc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CC(=O)N(C2CC2)CC(C)(C)C1
• InChI: InChI=1S/C31H45N5O3/c1-19-8-9-21(14-22(19)15-35-16-26(37)36(23-10-11-23)18-30(3,4)17-35)27(31(5,6)29(38)39)24-12-13-25(34(7)33)28(32)20(24)2/h8-9,12-14,23,27H,10-11,15-18,32-33H2,1-7H3,(H,38,39)
• InChIKey: BUTKATZNALQZCB-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 116.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 135138775) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is Cc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CC(=O)N(C2CC2)CC(C)(C)C1.

What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?

The InChIKey is BUTKATZNALQZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O3/c1-19-8-9-21(14-22(19)15-35-16-26(37)36(23-10-11-23)18-30(3,4)17-35)27(31(5,6)29(38)39)24-12-13-25(34(7)33)28(32)20(24)2/h8-9,12-14,23,27H,10-11,15-18,32-33H2,1-7H3,(H,38,39).

What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 535.73 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-cyclopropyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135138775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).