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

C28H41N5O3 — CID 135138819

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CC(=O)N(C)CC(C)C1
InChIInChI=1S/C28H41N5O3/c1-17-13-31(6)24(34)16-33(14-17)15-21-12-20(9-8-18(21)2)25(28(4,5)27(35)36)22-10-11-23(32(7)30)26(29)19(22)3/h8-12,17,25H,13-16,29-30H2,1-7H3,(H,35,36)
InChIKeyULDCEEINBXLYGC-UHFFFAOYSA-N
MW495.67 g/mol
LogP3.35
Rot. Bonds7

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4,6-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-[(4,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 135138819) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4,6-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-[(4,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID135138819
Molecular FormulaC28H41N5O3
Molecular Weight495.67 g/mol
Exact Mass495.32
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1CN1CC(=O)N(C)CC(C)C1
InChIInChI=1S/C28H41N5O3/c1-17-13-31(6)24(34)16-33(14-17)15-21-12-20(9-8-18(21)2)25(28(4,5)27(35)36)22-10-11-23(32(7)30)26(29)19(22)3/h8-12,17,25H,13-16,29-30H2,1-7H3,(H,35,36)
InChIKeyULDCEEINBXLYGC-UHFFFAOYSA-N
XLogP3.35
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 53.35
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-[(4,6-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-[(4,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 135138819) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4,6-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-[(4,6-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-[(4,6-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(C)CC(C)C1.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is ULDCEEINBXLYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O3/c1-17-13-31(6)24(34)16-33(14-17)15-21-12-20(9-8-18(21)2)25(28(4,5)27(35)36)22-10-11-23(32(7)30)26(29)19(22)3/h8-12,17,25H,13-16,29-30H2,1-7H3,(H,35,36).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4,6-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-[(4,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 495.67 g/mol, XLogP of 3.35, 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-[(4,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135138819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).