N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid

C128H107BrCl3FN12O22 — CID 162001363

IUPACN-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid
SMILESCC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CC(=O)OCc3ccccc3)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1cn(C2CCCCC2)c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2c1=O.Cc1ccc(Cn2cc(C(=O)O)c(=O)c3c(Br)c(NC(=O)[C@H](C)NC(=O)c4ccc(-c5ccccc5)c(F)c4)ccc32)cc1Cl
InChIInChI=1S/C35H29N3O6.C34H26BrClFN3O5.C31H29Cl2N3O5.C28H23N3O6/c1-22(39)29-20-36-30-17-16-27(18-28(30)33(29)41)37-35(43)31(19-32(40)44-21-23-8-4-2-5-9-23)38-34(42)26-14-12-25(13-15-26)24-10-6-3-7-11-24;1-18-8-9-20(14-25(18)36)16-40-17-24(34(44)45)31(41)29-28(40)13-12-27(30(29)35)39-32(42)19(2)38-33(43)22-10-11-23(26(37)15-22)21-6-4-3-5-7-21;1-17(34-31(40)28-13-12-27(41-28)22-10-8-19(32)14-25(22)33)30(39)35-20-9-11-26-23(15-20)29(38)24(18(2)37)16-36(26)21-6-4-3-5-7-21;1-16(32)22-15-29-23-12-11-20(13-21(23)26(22)35)30-28(37)24(14-25(33)34)31-27(36)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-18,20,31H,19,21H2,1H3,(H,36,41)(H,37,43)(H,38,42);3-15,17,19H,16H2,1-2H3,(H,38,43)(H,39,42)(H,44,45);8-17,21H,3-7H2,1-2H3,(H,34,40)(H,35,39);2-13,15,24H,14H2,1H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)/t31-;19-;17-;24-/m0000/s1
InChIKeyYSGJUAVAKRPILE-BZLHBEQOSA-N
MW2370.59 g/mol
LogP22.95
Rot. Bonds33

About N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid

N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 162001363) has the molecular formula C128H107BrCl3FN12O22 and a molecular weight of 2370.59 g/mol. Its IUPAC name is N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound NameN-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid
PubChem CID162001363
Molecular FormulaC128H107BrCl3FN12O22
Molecular Weight2370.59 g/mol
Exact Mass2366.59
IUPAC NameN-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid
SMILESCC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CC(=O)OCc3ccccc3)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1cn(C2CCCCC2)c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2c1=O.Cc1ccc(Cn2cc(C(=O)O)c(=O)c3c(Br)c(NC(=O)[C@H](C)NC(=O)c4ccc(-c5ccccc5)c(F)c4)ccc32)cc1Cl
InChIInChI=1S/C35H29N3O6.C34H26BrClFN3O5.C31H29Cl2N3O5.C28H23N3O6/c1-22(39)29-20-36-30-17-16-27(18-28(30)33(29)41)37-35(43)31(19-32(40)44-21-23-8-4-2-5-9-23)38-34(42)26-14-12-25(13-15-26)24-10-6-3-7-11-24;1-18-8-9-20(14-25(18)36)16-40-17-24(34(44)45)31(41)29-28(40)13-12-27(30(29)35)39-32(42)19(2)38-33(43)22-10-11-23(26(37)15-22)21-6-4-3-5-7-21;1-17(34-31(40)28-13-12-27(41-28)22-10-8-19(32)14-25(22)33)30(39)35-20-9-11-26-23(15-20)29(38)24(18(2)37)16-36(26)21-6-4-3-5-7-21;1-16(32)22-15-29-23-12-11-20(13-21(23)26(22)35)30-28(37)24(14-25(33)34)31-27(36)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-18,20,31H,19,21H2,1H3,(H,36,41)(H,37,43)(H,38,42);3-15,17,19H,16H2,1-2H3,(H,38,43)(H,39,42)(H,44,45);8-17,21H,3-7H2,1-2H3,(H,34,40)(H,35,39);2-13,15,24H,14H2,1H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)/t31-;19-;17-;24-/m0000/s1
InChIKeyYSGJUAVAKRPILE-BZLHBEQOSA-N
XLogP22.95
TPSA507.77 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002370.59
LogP ≤ 522.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Analyze N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid 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]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid (CID 162001363) is N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid is CC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CC(=O)O)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1c[nH]c2ccc(NC(=O)[C@H](CC(=O)OCc3ccccc3)NC(=O)c3ccc(-c4ccccc4)cc3)cc2c1=O.CC(=O)c1cn(C2CCCCC2)c2ccc(NC(=O)[C@H](C)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2c1=O.Cc1ccc(Cn2cc(C(=O)O)c(=O)c3c(Br)c(NC(=O)[C@H](C)NC(=O)c4ccc(-c5ccccc5)c(F)c4)ccc32)cc1Cl.
What is the InChIKey of N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YSGJUAVAKRPILE-BZLHBEQOSA-N. The full InChI is InChI=1S/C35H29N3O6.C34H26BrClFN3O5.C31H29Cl2N3O5.C28H23N3O6/c1-22(39)29-20-36-30-17-16-27(18-28(30)33(29)41)37-35(43)31(19-32(40)44-21-23-8-4-2-5-9-23)38-34(42)26-14-12-25(13-15-26)24-10-6-3-7-11-24;1-18-8-9-20(14-25(18)36)16-40-17-24(34(44)45)31(41)29-28(40)13-12-27(30(29)35)39-32(42)19(2)38-33(43)22-10-11-23(26(37)15-22)21-6-4-3-5-7-21;1-17(34-31(40)28-13-12-27(41-28)22-10-8-19(32)14-25(22)33)30(39)35-20-9-11-26-23(15-20)29(38)24(18(2)37)16-36(26)21-6-4-3-5-7-21;1-16(32)22-15-29-23-12-11-20(13-21(23)26(22)35)30-28(37)24(14-25(33)34)31-27(36)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-18,20,31H,19,21H2,1H3,(H,36,41)(H,37,43)(H,38,42);3-15,17,19H,16H2,1-2H3,(H,38,43)(H,39,42)(H,44,45);8-17,21H,3-7H2,1-2H3,(H,34,40)(H,35,39);2-13,15,24H,14H2,1H3,(H,29,35)(H,30,37)(H,31,36)(H,33,34)/t31-;19-;17-;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]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
N-[(2S)-1-[(3-acetyl-1-cyclohexyl-4-oxoquinolin-6-yl)amino]-1-oxopropan-2-yl]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 2370.59 g/mol, XLogP of 22.95, 33 rotatable bonds, 12 hydrogen bond donors, and 22 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]-5-(2,4-dichlorophenyl)furan-2-carboxamide;(3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoic acid;benzyl (3S)-4-[(3-acetyl-4-oxo-1H-quinolin-6-yl)amino]-4-oxo-3-[(4-phenylbenzoyl)amino]butanoate;5-bromo-1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[(3-fluoro-4-phenylbenzoyl)amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 162001363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).