3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid

C34H40N4O3 — CID 155363671

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CCOc2c(ccc3ccccc23)C1
InChIInChI=1S/C34H40N4O3/c1-21-10-11-24(30(34(3,4)33(39)40)27-14-15-29(37(5)36)31(35)22(27)2)18-26(21)20-38-16-17-41-32-25(19-38)13-12-23-8-6-7-9-28(23)32/h6-15,18,30H,16-17,19-20,35-36H2,1-5H3,(H,39,40)
InChIKeyQROYXIHRBJYAAI-UHFFFAOYSA-N
MW552.72 g/mol
LogP5.99
Rot. Bonds7

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 155363671) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID155363671
Molecular FormulaC34H40N4O3
Molecular Weight552.72 g/mol
Exact Mass552.31
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CCOc2c(ccc3ccccc23)C1
InChIInChI=1S/C34H40N4O3/c1-21-10-11-24(30(34(3,4)33(39)40)27-14-15-29(37(5)36)31(35)22(27)2)18-26(21)20-38-16-17-41-32-25(19-38)13-12-23-8-6-7-9-28(23)32/h6-15,18,30H,16-17,19-20,35-36H2,1-5H3,(H,39,40)
InChIKeyQROYXIHRBJYAAI-UHFFFAOYSA-N
XLogP5.99
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 155363671) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid is Cc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CCOc2c(ccc3ccccc23)C1.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is QROYXIHRBJYAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-21-10-11-24(30(34(3,4)33(39)40)27-14-15-29(37(5)36)31(35)22(27)2)18-26(21)20-38-16-17-41-32-25(19-38)13-12-23-8-6-7-9-28(23)32/h6-15,18,30H,16-17,19-20,35-36H2,1-5H3,(H,39,40).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 552.72 g/mol, XLogP of 5.99, 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]-3-[3-(3,5-dihydro-2H-benzo[i][1,4]benzoxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155363671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).