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

C40H47F3N4O2 — CID 135141702

IUPACbenzyl 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
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(=O)OCc2ccccc2)c(C)c1N
InChIInChI=1S/C40H47F3N4O2/c1-6-47(45)35-20-19-32(27(3)37(35)44)36(39(4,5)38(48)49-25-28-12-8-7-9-13-28)30-18-17-26(2)31(22-30)23-46-21-11-15-29-14-10-16-34(33(29)24-46)40(41,42)43/h7-10,12-14,16-20,22,36H,6,11,15,21,23-25,44-45H2,1-5H3
InChIKeyOIVNKIPFXQIKJC-UHFFFAOYSA-N
MW672.84 g/mol
LogP8.45
Rot. Bonds10

About 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

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 (PubChem CID 135141702) has the molecular formula C40H47F3N4O2 and a molecular weight of 672.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID135141702
Molecular FormulaC40H47F3N4O2
Molecular Weight672.84 g/mol
Exact Mass672.37
IUPAC Namebenzyl 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
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(=O)OCc2ccccc2)c(C)c1N
InChIInChI=1S/C40H47F3N4O2/c1-6-47(45)35-20-19-32(27(3)37(35)44)36(39(4,5)38(48)49-25-28-12-8-7-9-13-28)30-18-17-26(2)31(22-30)23-46-21-11-15-29-14-10-16-34(33(29)24-46)40(41,42)43/h7-10,12-14,16-20,22,36H,6,11,15,21,23-25,44-45H2,1-5H3
InChIKeyOIVNKIPFXQIKJC-UHFFFAOYSA-N
XLogP8.45
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.84
LogP ≤ 58.45
H-Bond Donors ≤ 52
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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Related Compounds

Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135142057
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-[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
benzyl (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-dimethylpropanoate
CID 142376460
benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 173983997
Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135142015
Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142028
Benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142183
ethyl 3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]propanoate
CID 145208328
ethane;ethyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoate
CID 145208454
benzyl (2R,3R)-3-[3-(cyclobutadienylmethyl)-4-methylphenyl]-3-[3-hydrazinyl-2-methyl-4-(methylamino)phenyl]-2-methylpropanoate;molecular hydrogen
CID 145208587
ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate
CID 155178813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(N)c1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(=O)OCc2ccccc2)c(C)c1N.
What is the InChIKey of 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?
The InChIKey is OIVNKIPFXQIKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N4O2/c1-6-47(45)35-20-19-32(27(3)37(35)44)36(39(4,5)38(48)49-25-28-12-8-7-9-13-28)30-18-17-26(2)31(22-30)23-46-21-11-15-29-14-10-16-34(33(29)24-46)40(41,42)43/h7-10,12-14,16-20,22,36H,6,11,15,21,23-25,44-45H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 672.84 g/mol, XLogP of 8.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135141702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).