3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

C34H44N4O3 — CID 142408235

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCCN(N)c1ccc(C(c2ccc3c(c2)CN(C(=O)c2c(C)c(C)cc(C)c2C)CC3)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C34H44N4O3/c1-9-38(36)28-13-12-27(23(6)31(28)35)30(34(7,8)33(40)41)25-11-10-24-14-15-37(18-26(24)17-25)32(39)29-21(4)19(2)16-20(3)22(29)5/h10-13,16-17,30H,9,14-15,18,35-36H2,1-8H3,(H,40,41)
InChIKeyJRINSVACDFYMHG-UHFFFAOYSA-N
MW556.75 g/mol
LogP5.95
Rot. Bonds7

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 142408235) has the molecular formula C34H44N4O3 and a molecular weight of 556.75 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
PubChem CID142408235
Molecular FormulaC34H44N4O3
Molecular Weight556.75 g/mol
Exact Mass556.34
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCCN(N)c1ccc(C(c2ccc3c(c2)CN(C(=O)c2c(C)c(C)cc(C)c2C)CC3)C(C)(C)C(=O)O)c(C)c1N
InChIInChI=1S/C34H44N4O3/c1-9-38(36)28-13-12-27(23(6)31(28)35)30(34(7,8)33(40)41)25-11-10-24-14-15-37(18-26(24)17-25)32(39)29-21(4)19(2)16-20(3)22(29)5/h10-13,16-17,30H,9,14-15,18,35-36H2,1-8H3,(H,40,41)
InChIKeyJRINSVACDFYMHG-UHFFFAOYSA-N
XLogP5.95
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-carboxyethyl]-2-benzoyl-3,4-dihydro-1H-isoquinolin-5-yl]-hydroxyazanium
CID 142408172
3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[2-(2,3,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;ethane
CID 142408226
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
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
ethane;ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoate
CID 142408115
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
ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
CID 142376286
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[3-(4,6,6-trimethyl-3-oxo-1,4-diazepan-1-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 155348771
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364187
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 145208556
3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(6-methoxy-4-methyl-3-pyridinyl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 163646594
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(12-benzoyl-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)propanoic acid
CID 135275650

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 142408235) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is CCN(N)c1ccc(C(c2ccc3c(c2)CN(C(=O)c2c(C)c(C)cc(C)c2C)CC3)C(C)(C)C(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The InChIKey is JRINSVACDFYMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O3/c1-9-38(36)28-13-12-27(23(6)31(28)35)30(34(7,8)33(40)41)25-11-10-24-14-15-37(18-26(24)17-25)32(39)29-21(4)19(2)16-20(3)22(29)5/h10-13,16-17,30H,9,14-15,18,35-36H2,1-8H3,(H,40,41).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 556.75 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 142408235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).