3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid

C32H42N4O3 — CID 145208771

About 3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 145208771) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
• PubChem CID: 145208771
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: 3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
• SMILES: CCc1cc(C(CC(=O)O)c2ccc(C)c(CN3Cc4ccccc4OC(CC)C3)c2)c(C)c(N)c1N(C)N
• InChI: InChI=1S/C32H42N4O3/c1-6-22-15-27(21(4)31(33)32(22)35(5)34)28(16-30(37)38)23-13-12-20(3)25(14-23)18-36-17-24-10-8-9-11-29(24)39-26(7-2)19-36/h8-15,26,28H,6-7,16-19,33-34H2,1-5H3,(H,37,38)
• InChIKey: VQCPXOHQWSESGE-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 105.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	5.54
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]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid (CID 145208771) is 3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid is CCc1cc(C(CC(=O)O)c2ccc(C)c(CN3Cc4ccccc4OC(CC)C3)c2)c(C)c(N)c1N(C)N.

What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid?

The InChIKey is VQCPXOHQWSESGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-6-22-15-27(21(4)31(33)32(22)35(5)34)28(16-30(37)38)23-13-12-20(3)25(14-23)18-36-17-24-10-8-9-11-29(24)39-26(7-2)19-36/h8-15,26,28H,6-7,16-19,33-34H2,1-5H3,(H,37,38).

What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid?

3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 530.71 g/mol, XLogP of 5.54, 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]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 145208771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).