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

C30H45N5O3 — CID 135138777

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCN1CC(C)(C)CN(Cc2cc(C(c3ccc(N(C)N)c(N)c3C)C(C)(C)C(=O)O)ccc2C)CC1=O
InChIInChI=1S/C30H45N5O3/c1-9-35-18-29(4,5)17-34(16-25(35)36)15-22-14-21(11-10-19(22)2)26(30(6,7)28(37)38)23-12-13-24(33(8)32)27(31)20(23)3/h10-14,26H,9,15-18,31-32H2,1-8H3,(H,37,38)
InChIKeyVIZUFTBXUPZZKN-UHFFFAOYSA-N
MW523.72 g/mol
LogP4.13
Rot. Bonds8

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-ethyl-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-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 135138777) has the molecular formula C30H45N5O3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID135138777
Molecular FormulaC30H45N5O3
Molecular Weight523.72 g/mol
Exact Mass523.35
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCN1CC(C)(C)CN(Cc2cc(C(c3ccc(N(C)N)c(N)c3C)C(C)(C)C(=O)O)ccc2C)CC1=O
InChIInChI=1S/C30H45N5O3/c1-9-35-18-29(4,5)17-34(16-25(35)36)15-22-14-21(11-10-19(22)2)26(30(6,7)28(37)38)23-12-13-24(33(8)32)27(31)20(23)3/h10-14,26H,9,15-18,31-32H2,1-8H3,(H,37,38)
InChIKeyVIZUFTBXUPZZKN-UHFFFAOYSA-N
XLogP4.13
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 54.13
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-[(4-ethyl-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-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 135138777) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-ethyl-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-ethyl-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-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CCN1CC(C)(C)CN(Cc2cc(C(c3ccc(N(C)N)c(N)c3C)C(C)(C)C(=O)O)ccc2C)CC1=O.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is VIZUFTBXUPZZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N5O3/c1-9-35-18-29(4,5)17-34(16-25(35)36)15-22-14-21(11-10-19(22)2)26(30(6,7)28(37)38)23-12-13-24(33(8)32)27(31)20(23)3/h10-14,26H,9,15-18,31-32H2,1-8H3,(H,37,38).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-ethyl-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-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 523.72 g/mol, XLogP of 4.13, 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-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135138777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).