N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane

C120H107Cl3FN13O19 — CID 161245407

IUPACN-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane
SMILESC.CC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CN)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CO)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1cn(C2CCCCC2)c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccccc4)c(F)c3)cc2c1=O.Cc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(NC(=O)[C@H](C)NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc32)cc1Cl
InChIInChI=1S/C33H32FN3O4.C32H24Cl3N3O6.C27H24N4O4.C27H23N3O5.CH4/c1-20(35-33(41)23-13-15-26(29(34)17-23)22-9-5-3-6-10-22)32(40)36-24-14-16-30-27(18-24)31(39)28(21(2)38)19-37(30)25-11-7-4-8-12-25;1-16-3-4-18(11-24(16)34)14-38-15-23(32(42)43)29(39)22-13-20(6-8-26(22)38)37-30(40)17(2)36-31(41)28-10-9-27(44-28)21-7-5-19(33)12-25(21)35;1-16(32)22-15-29-23-12-11-20(13-21(23)25(22)33)30-27(35)24(14-28)31-26(34)19-9-7-18(8-10-19)17-5-3-2-4-6-17;1-16(32)22-14-28-23-12-11-20(13-21(23)25(22)33)29-27(35)24(15-31)30-26(34)19-9-7-18(8-10-19)17-5-3-2-4-6-17;/h3,5-6,9-10,13-20,25H,4,7-8,11-12H2,1-2H3,(H,35,41)(H,36,40);3-13,15,17H,14H2,1-2H3,(H,36,41)(H,37,40)(H,42,43);2-13,15,24H,14,28H2,1H3,(H,29,33)(H,30,35)(H,31,34);2-14,24,31H,15H2,1H3,(H,28,33)(H,29,35)(H,30,34);1H4/t20-;17-;2*24-;/m0000./s1
InChIKeyVAOMCYOBYPYLQE-PXBBIERJSA-N
MW2160.60 g/mol
LogP20.16
Rot. Bonds29

About N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane

N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane (PubChem CID 161245407) has the molecular formula C120H107Cl3FN13O19 and a molecular weight of 2160.60 g/mol. Its IUPAC name is N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane.

Molecular Properties

Compound NameN-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane
PubChem CID161245407
Molecular FormulaC120H107Cl3FN13O19
Molecular Weight2160.60 g/mol
Exact Mass2157.69
IUPAC NameN-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane
SMILESC.CC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CN)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CO)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1cn(C2CCCCC2)c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccccc4)c(F)c3)cc2c1=O.Cc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(NC(=O)[C@H](C)NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc32)cc1Cl
InChIInChI=1S/C33H32FN3O4.C32H24Cl3N3O6.C27H24N4O4.C27H23N3O5.CH4/c1-20(35-33(41)23-13-15-26(29(34)17-23)22-9-5-3-6-10-22)32(40)36-24-14-16-30-27(18-24)31(39)28(21(2)38)19-37(30)25-11-7-4-8-12-25;1-16-3-4-18(11-24(16)34)14-38-15-23(32(42)43)29(39)22-13-20(6-8-26(22)38)37-30(40)17(2)36-31(41)28-10-9-27(44-28)21-7-5-19(33)12-25(21)35;1-16(32)22-15-29-23-12-11-20(13-21(23)25(22)33)30-27(35)24(14-28)31-26(34)19-9-7-18(8-10-19)17-5-3-2-4-6-17;1-16(32)22-14-28-23-12-11-20(13-21(23)25(22)33)29-27(35)24(15-31)30-26(34)19-9-7-18(8-10-19)17-5-3-2-4-6-17;/h3,5-6,9-10,13-20,25H,4,7-8,11-12H2,1-2H3,(H,35,41)(H,36,40);3-13,15,17H,14H2,1-2H3,(H,36,41)(H,37,40)(H,42,43);2-13,15,24H,14,28H2,1H3,(H,29,33)(H,30,35)(H,31,34);2-14,24,31H,15H2,1H3,(H,28,33)(H,29,35)(H,30,34);1H4/t20-;17-;2*24-;/m0000./s1
InChIKeyVAOMCYOBYPYLQE-PXBBIERJSA-N
XLogP20.16
TPSA490.42 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002160.60
LogP ≤ 520.16
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Analyze N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane?
The IUPAC name of N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane (CID 161245407) is N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane.
What is the SMILES notation for N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane?
The canonical SMILES for N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane is C.CC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CN)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CO)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1cn(C2CCCCC2)c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccccc4)c(F)c3)cc2c1=O.Cc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(NC(=O)[C@H](C)NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc32)cc1Cl.
What is the InChIKey of N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane?
The InChIKey is VAOMCYOBYPYLQE-PXBBIERJSA-N. The full InChI is InChI=1S/C33H32FN3O4.C32H24Cl3N3O6.C27H24N4O4.C27H23N3O5.CH4/c1-20(35-33(41)23-13-15-26(29(34)17-23)22-9-5-3-6-10-22)32(40)36-24-14-16-30-27(18-24)31(39)28(21(2)38)19-37(30)25-11-7-4-8-12-25;1-16-3-4-18(11-24(16)34)14-38-15-23(32(42)43)29(39)22-13-20(6-8-26(22)38)37-30(40)17(2)36-31(41)28-10-9-27(44-28)21-7-5-19(33)12-25(21)35;1-16(32)22-15-29-23-12-11-20(13-21(23)25(22)33)30-27(35)24(14-28)31-26(34)19-9-7-18(8-10-19)17-5-3-2-4-6-17;1-16(32)22-14-28-23-12-11-20(13-21(23)25(22)33)29-27(35)24(15-31)30-26(34)19-9-7-18(8-10-19)17-5-3-2-4-6-17;/h3,5-6,9-10,13-20,25H,4,7-8,11-12H2,1-2H3,(H,35,41)(H,36,40);3-13,15,17H,14H2,1-2H3,(H,36,41)(H,37,40)(H,42,43);2-13,15,24H,14,28H2,1H3,(H,29,33)(H,30,35)(H,31,34);2-14,24,31H,15H2,1H3,(H,28,33)(H,29,35)(H,30,34);1H4/t20-;17-;2*24-;/m0000./s1.
What are the key properties of N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane?
N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane has a molecular weight of 2160.60 g/mol, XLogP of 20.16, 29 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-3-fluoro-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-amino-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2S)-1-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-4-phenylbenzamide;1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid;methane is sourced from PubChem (CID 161245407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).