3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid

C34H43F3N4O2 — CID 135142261

IUPAC3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(=O)O)c(C)c1NC
InChIInChI=1S/C34H43F3N4O2/c1-7-41(38)29-16-15-26(22(3)31(29)39-6)30(33(4,5)32(42)43)24-14-13-21(2)25(18-24)19-40-17-9-11-23-10-8-12-28(27(23)20-40)34(35,36)37/h8,10,12-16,18,30,39H,7,9,11,17,19-20,38H2,1-6H3,(H,42,43)
InChIKeyKGMYGOZBUJQUPM-UHFFFAOYSA-N
MW596.74 g/mol
LogP7.26
Rot. Bonds9

About 3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid

3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 135142261) has the molecular formula C34H43F3N4O2 and a molecular weight of 596.74 g/mol. Its IUPAC name is 3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID135142261
Molecular FormulaC34H43F3N4O2
Molecular Weight596.74 g/mol
Exact Mass596.33
IUPAC Name3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(=O)O)c(C)c1NC
InChIInChI=1S/C34H43F3N4O2/c1-7-41(38)29-16-15-26(22(3)31(29)39-6)30(33(4,5)32(42)43)24-14-13-21(2)25(18-24)19-40-17-9-11-23-10-8-12-28(27(23)20-40)34(35,36)37/h8,10,12-16,18,30,39H,7,9,11,17,19-20,38H2,1-6H3,(H,42,43)
InChIKeyKGMYGOZBUJQUPM-UHFFFAOYSA-N
XLogP7.26
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoate
CID 135141702
3-[3-Amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid
CID 135142112
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[(4S)-8-fluoro-4-methyl-1-oxo-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
CID 135142254
3-[3-amino-4-(ethylamino)-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[8-(trifluoromethyl)-4,5-dihydro-3H-1,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
CID 135142264
3-[4-[[4-[2-[5-Tert-butyl-3-(2-phenylethyl)-1,5-dihydropyrazol-2-yl]ethyl]phenyl]methylamino]-2-(fluoromethyl)phenyl]propanoic acid
CID 143103949
3-[3-Amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 145208672
3-[3-Amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid
CID 155179031
3-[3-Amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 155179032
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-[[1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 166852407
(3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide
CID 166852482
3-[4-(Ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid
CID 166852485
3-[4-(Ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide
CID 166852486

Frequently Asked Questions

What is the IUPAC name of 3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid (CID 135142261) is 3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid is CCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(=O)O)c(C)c1NC.
What is the InChIKey of 3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is KGMYGOZBUJQUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N4O2/c1-7-41(38)29-16-15-26(22(3)31(29)39-6)30(33(4,5)32(42)43)24-14-13-21(2)25(18-24)19-40-17-9-11-23-10-8-12-28(27(23)20-40)34(35,36)37/h8,10,12-16,18,30,39H,7,9,11,17,19-20,38H2,1-6H3,(H,42,43).
What are the key properties of 3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid?
3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 596.74 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 135142261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).