3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C32H42N6O2 — CID 155179030

IUPAC3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1Cn1ccnc1CN1C2CCC3CCC321
InChIInChI=1S/C32H42N6O2/c1-19-6-7-21(28(31(3,4)30(39)40)24-9-10-25(36(5)34)29(33)20(24)2)16-22(19)17-37-15-14-35-27(37)18-38-26-11-8-23-12-13-32(23,26)38/h6-7,9-10,14-16,23,26,28H,8,11-13,17-18,33-34H2,1-5H3,(H,39,40)
InChIKeyFGPAEBJDDKGRRY-UHFFFAOYSA-N
MW542.73 g/mol
LogP4.81
Rot. Bonds9

About 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 155179030) has the molecular formula C32H42N6O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID155179030
Molecular FormulaC32H42N6O2
Molecular Weight542.73 g/mol
Exact Mass542.34
IUPAC Name3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C(=O)O)cc1Cn1ccnc1CN1C2CCC3CCC321
InChIInChI=1S/C32H42N6O2/c1-19-6-7-21(28(31(3,4)30(39)40)24-9-10-25(36(5)34)29(33)20(24)2)16-22(19)17-37-15-14-35-27(37)18-38-26-11-8-23-12-13-32(23,26)38/h6-7,9-10,14-16,23,26,28H,8,11-13,17-18,33-34H2,1-5H3,(H,39,40)
InChIKeyFGPAEBJDDKGRRY-UHFFFAOYSA-N
XLogP4.81
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.73
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Three-membered_heterocycle', '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-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 155179030) is 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-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-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-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)cc1Cn1ccnc1CN1C2CCC3CCC321.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is FGPAEBJDDKGRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O2/c1-19-6-7-21(28(31(3,4)30(39)40)24-9-10-25(36(5)34)29(33)20(24)2)16-22(19)17-37-15-14-35-27(37)18-38-26-11-8-23-12-13-32(23,26)38/h6-7,9-10,14-16,23,26,28H,8,11-13,17-18,33-34H2,1-5H3,(H,39,40).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 542.73 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[2-(2-azatricyclo[4.2.0.01,3]octan-2-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155179030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).