3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid

C29H43N5O3 — CID 135138861

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

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid (PubChem CID 135138861) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid
• PubChem CID: 135138861
• Molecular Formula: C29H43N5O3
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.34
• IUPAC Name: 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid
• SMILES: Cc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CC(=O)N(C)CC(C)(C)C1
• InChI: InChI=1S/C29H43N5O3/c1-18-9-10-20(13-21(18)14-34-15-24(35)32(7)16-28(3,4)17-34)25(29(5,6)27(36)37)22-11-12-23(33(8)31)26(30)19(22)2/h9-13,25H,14-17,30-31H2,1-8H3,(H,36,37)
• InChIKey: ZIFNKDWDINCIHZ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 116.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	3.74
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]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid (CID 135138861) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid.

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

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

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

The InChIKey is ZIFNKDWDINCIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O3/c1-18-9-10-20(13-21(18)14-34-15-24(35)32(7)16-28(3,4)17-34)25(29(5,6)27(36)37)22-11-12-23(33(8)31)26(30)19(22)2/h9-13,25H,14-17,30-31H2,1-8H3,(H,36,37).

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

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid has a molecular weight of 509.70 g/mol, XLogP of 3.74, 7 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]-2,2-dimethyl-3-[4-methyl-3-[(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 135138861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).