(2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride

C74H69ClF6N8O7 — CID 158849286

IUPAC(2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride
SMILESCCCCCNC(=O)[C@@H](N)c1ccccc1.CCCCCNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.Cl.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C37H33F3N4O3.C24H15F3N2O3.C13H20N2O.ClH/c1-2-3-9-22-41-36(47)33(25-10-5-4-6-11-25)44-34(45)27-16-20-31-26(23-27)17-21-32(42-31)43-35(46)30-13-8-7-12-29(30)24-14-18-28(19-15-24)37(38,39)40;25-24(26,27)17-9-5-14(6-10-17)18-3-1-2-4-19(18)22(30)29-21-12-8-15-13-16(23(31)32)7-11-20(15)28-21;1-2-3-7-10-15-13(16)12(14)11-8-5-4-6-9-11;/h4-8,10-21,23,33H,2-3,9,22H2,1H3,(H,41,47)(H,44,45)(H,42,43,46);1-13H,(H,31,32)(H,28,29,30);4-6,8-9,12H,2-3,7,10,14H2,1H3,(H,15,16);1H/t33-;;12-;/m0.0./s1
InChIKeyPDLZBPGUJHDEIZ-RTVIFDDTSA-N
MW1331.86 g/mol
LogP16.24
Rot. Bonds21

About (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride

(2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride (PubChem CID 158849286) has the molecular formula C74H69ClF6N8O7 and a molecular weight of 1331.86 g/mol. Its IUPAC name is (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride
PubChem CID158849286
Molecular FormulaC74H69ClF6N8O7
Molecular Weight1331.86 g/mol
Exact Mass1330.49
IUPAC Name(2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride
SMILESCCCCCNC(=O)[C@@H](N)c1ccccc1.CCCCCNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.Cl.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C37H33F3N4O3.C24H15F3N2O3.C13H20N2O.ClH/c1-2-3-9-22-41-36(47)33(25-10-5-4-6-11-25)44-34(45)27-16-20-31-26(23-27)17-21-32(42-31)43-35(46)30-13-8-7-12-29(30)24-14-18-28(19-15-24)37(38,39)40;25-24(26,27)17-9-5-14(6-10-17)18-3-1-2-4-19(18)22(30)29-21-12-8-15-13-16(23(31)32)7-11-20(15)28-21;1-2-3-7-10-15-13(16)12(14)11-8-5-4-6-9-11;/h4-8,10-21,23,33H,2-3,9,22H2,1H3,(H,41,47)(H,44,45)(H,42,43,46);1-13H,(H,31,32)(H,28,29,30);4-6,8-9,12H,2-3,7,10,14H2,1H3,(H,15,16);1H/t33-;;12-;/m0.0./s1
InChIKeyPDLZBPGUJHDEIZ-RTVIFDDTSA-N
XLogP16.24
TPSA234.60 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.86
LogP ≤ 516.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride with MolForge

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Related Compounds

2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
CID 15603841
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-methylphenyl)benzoyl]amino]quinoline-6-carboxamide
CID 71449290
N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 71449292
2-[[2-(4-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
CID 71452903
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-ylphenyl)benzoyl]amino]quinoline-6-carboxamide
CID 71452904
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 71452905
2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid
CID 71456410
2-[4-[2-[[6-[[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]carbamoyl]quinolin-2-yl]carbamoyl]phenyl]phenyl]-2-methylpropanoic acid
CID 71456411
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 71458256
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide
CID 71458257
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-hydroxyphenyl)benzoyl]amino]quinoline-6-carboxamide
CID 71460104
2-[2-[(1-Aminoisoquinolin-6-yl)carbamoyl]-6-(dimethylamino)-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 59095906

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride (CID 158849286) is (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride is CCCCCNC(=O)[C@@H](N)c1ccccc1.CCCCCNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.Cl.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride?
The InChIKey is PDLZBPGUJHDEIZ-RTVIFDDTSA-N. The full InChI is InChI=1S/C37H33F3N4O3.C24H15F3N2O3.C13H20N2O.ClH/c1-2-3-9-22-41-36(47)33(25-10-5-4-6-11-25)44-34(45)27-16-20-31-26(23-27)17-21-32(42-31)43-35(46)30-13-8-7-12-29(30)24-14-18-28(19-15-24)37(38,39)40;25-24(26,27)17-9-5-14(6-10-17)18-3-1-2-4-19(18)22(30)29-21-12-8-15-13-16(23(31)32)7-11-20(15)28-21;1-2-3-7-10-15-13(16)12(14)11-8-5-4-6-9-11;/h4-8,10-21,23,33H,2-3,9,22H2,1H3,(H,41,47)(H,44,45)(H,42,43,46);1-13H,(H,31,32)(H,28,29,30);4-6,8-9,12H,2-3,7,10,14H2,1H3,(H,15,16);1H/t33-;;12-;/m0.0./s1.
What are the key properties of (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride?
(2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride has a molecular weight of 1331.86 g/mol, XLogP of 16.24, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-pentyl-2-phenylacetamide;N-[(1S)-2-oxo-2-(pentylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 158849286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).