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

C32H47N5O3 — CID 135138768

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 135138768) has the molecular formula C32H47N5O3 and a molecular weight of 549.76 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
• PubChem CID: 135138768
• Molecular Formula: C32H47N5O3
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.37
• IUPAC Name: 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[4-(cyclopropylmethyl)-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(CC2CC2)CC(C)(C)C1
• InChI: InChI=1S/C32H47N5O3/c1-20-8-11-23(28(32(5,6)30(39)40)25-12-13-26(35(7)34)29(33)21(25)2)14-24(20)16-36-17-27(38)37(15-22-9-10-22)19-31(3,4)18-36/h8,11-14,22,28H,9-10,15-19,33-34H2,1-7H3,(H,39,40)
• InChIKey: OJFFJCTWAWMVHR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 116.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	4.52
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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 135138768) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC2CC2)CC(C)(C)C1.

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

The InChIKey is OJFFJCTWAWMVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O3/c1-20-8-11-23(28(32(5,6)30(39)40)25-12-13-26(35(7)34)29(33)21(25)2)14-24(20)16-36-17-27(38)37(15-22-9-10-22)19-31(3,4)18-36/h8,11-14,22,28H,9-10,15-19,33-34H2,1-7H3,(H,39,40).

What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 549.76 g/mol, XLogP of 4.52, 9 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-(cyclopropylmethyl)-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135138768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).