3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C216H218F7N27O36 — CID 158335800

IUPAC3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCCc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1[N+](=O)[O-].Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1[N+](=O)[O-].N#Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.N#Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H34FN3O4.C31H33FN4O6.C31H31FN4O6.C31H31FN4O4.C31H29FN4O4.C30H31FN4O6.C30H29FN4O6/c1-2-22-7-6-10-27(19-22)35-32(40)36(28-17-15-25(16-18-28)24-8-4-3-5-9-24)21-23-11-13-26(14-12-23)30(37)34-20-29(33)31(38)39;2*1-20-7-14-25(17-28(20)36(41)42)34-31(40)35(26-15-12-23(13-16-26)22-5-3-2-4-6-22)19-21-8-10-24(11-9-21)29(37)33-18-27(32)30(38)39;2*32-28(30(38)39)19-34-29(37)25-11-9-21(10-12-25)20-36(31(40)35-26-8-4-5-22(17-26)18-33)27-15-13-24(14-16-27)23-6-2-1-3-7-23;2*31-27(29(37)38)18-32-28(36)23-11-9-20(10-12-23)19-34(30(39)33-24-7-4-8-26(17-24)35(40)41)25-15-13-22(14-16-25)21-5-2-1-3-6-21/h6-8,10-19,29H,2-5,9,20-21H2,1H3,(H,34,37)(H,35,40)(H,38,39);7-17,22,27H,2-6,18-19H2,1H3,(H,33,37)(H,34,40)(H,38,39);5,7-17,27H,2-4,6,18-19H2,1H3,(H,33,37)(H,34,40)(H,38,39);4-5,8-17,23,28H,1-3,6-7,19-20H2,(H,34,37)(H,35,40)(H,38,39);4-6,8-17,28H,1-3,7,19-20H2,(H,34,37)(H,35,40)(H,38,39);4,7-17,21,27H,1-3,5-6,18-19H2,(H,32,36)(H,33,39)(H,37,38);4-5,7-17,27H,1-3,6,18-19H2,(H,32,36)(H,33,39)(H,37,38)
InChIKeyGQOGZGKVSCZMEX-UHFFFAOYSA-N
MW3901.26 g/mol
LogP43.07
Rot. Bonds68

About 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 158335800) has the molecular formula C216H218F7N27O36 and a molecular weight of 3901.26 g/mol. Its IUPAC name is 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID158335800
Molecular FormulaC216H218F7N27O36
Molecular Weight3901.26 g/mol
Exact Mass3898.59
IUPAC Name3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCCc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1[N+](=O)[O-].Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1[N+](=O)[O-].N#Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.N#Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H34FN3O4.C31H33FN4O6.C31H31FN4O6.C31H31FN4O4.C31H29FN4O4.C30H31FN4O6.C30H29FN4O6/c1-2-22-7-6-10-27(19-22)35-32(40)36(28-17-15-25(16-18-28)24-8-4-3-5-9-24)21-23-11-13-26(14-12-23)30(37)34-20-29(33)31(38)39;2*1-20-7-14-25(17-28(20)36(41)42)34-31(40)35(26-15-12-23(13-16-26)22-5-3-2-4-6-22)19-21-8-10-24(11-9-21)29(37)33-18-27(32)30(38)39;2*32-28(30(38)39)19-34-29(37)25-11-9-21(10-12-25)20-36(31(40)35-26-8-4-5-22(17-26)18-33)27-15-13-24(14-16-27)23-6-2-1-3-7-23;2*31-27(29(37)38)18-32-28(36)23-11-9-20(10-12-23)19-34(30(39)33-24-7-4-8-26(17-24)35(40)41)25-15-13-22(14-16-25)21-5-2-1-3-6-21/h6-8,10-19,29H,2-5,9,20-21H2,1H3,(H,34,37)(H,35,40)(H,38,39);7-17,22,27H,2-6,18-19H2,1H3,(H,33,37)(H,34,40)(H,38,39);5,7-17,27H,2-4,6,18-19H2,1H3,(H,33,37)(H,34,40)(H,38,39);4-5,8-17,23,28H,1-3,6-7,19-20H2,(H,34,37)(H,35,40)(H,38,39);4-6,8-17,28H,1-3,7,19-20H2,(H,34,37)(H,35,40)(H,38,39);4,7-17,21,27H,1-3,5-6,18-19H2,(H,32,36)(H,33,39)(H,37,38);4-5,7-17,27H,1-3,6,18-19H2,(H,32,36)(H,33,39)(H,37,38)
InChIKeyGQOGZGKVSCZMEX-UHFFFAOYSA-N
XLogP43.07
TPSA911.32 Ų
H-Bond Donors21
H-Bond Acceptors31
Rotatable Bonds68
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003901.26
LogP ≤ 543.07
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1031

Analyze 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid with MolForge

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Related Compounds

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584906
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584921
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526609
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 87419420
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584898
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 87417368
3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate
CID 87417369
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 158335800) is 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is CCc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1[N+](=O)[O-].Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)cc1[N+](=O)[O-].N#Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.N#Cc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is GQOGZGKVSCZMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O4.C31H33FN4O6.C31H31FN4O6.C31H31FN4O4.C31H29FN4O4.C30H31FN4O6.C30H29FN4O6/c1-2-22-7-6-10-27(19-22)35-32(40)36(28-17-15-25(16-18-28)24-8-4-3-5-9-24)21-23-11-13-26(14-12-23)30(37)34-20-29(33)31(38)39;2*1-20-7-14-25(17-28(20)36(41)42)34-31(40)35(26-15-12-23(13-16-26)22-5-3-2-4-6-22)19-21-8-10-24(11-9-21)29(37)33-18-27(32)30(38)39;2*32-28(30(38)39)19-34-29(37)25-11-9-21(10-12-25)20-36(31(40)35-26-8-4-5-22(17-26)18-33)27-15-13-24(14-16-27)23-6-2-1-3-7-23;2*31-27(29(37)38)18-32-28(36)23-11-9-20(10-12-23)19-34(30(39)33-24-7-4-8-26(17-24)35(40)41)25-15-13-22(14-16-25)21-5-2-1-3-6-21/h6-8,10-19,29H,2-5,9,20-21H2,1H3,(H,34,37)(H,35,40)(H,38,39);7-17,22,27H,2-6,18-19H2,1H3,(H,33,37)(H,34,40)(H,38,39);5,7-17,27H,2-4,6,18-19H2,1H3,(H,33,37)(H,34,40)(H,38,39);4-5,8-17,23,28H,1-3,6-7,19-20H2,(H,34,37)(H,35,40)(H,38,39);4-6,8-17,28H,1-3,7,19-20H2,(H,34,37)(H,35,40)(H,38,39);4,7-17,21,27H,1-3,5-6,18-19H2,(H,32,36)(H,33,39)(H,37,38);4-5,7-17,27H,1-3,6,18-19H2,(H,32,36)(H,33,39)(H,37,38).
What are the key properties of 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 3901.26 g/mol, XLogP of 43.07, 68 rotatable bonds, 21 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 158335800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).