benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid

C110H115F4N11O15S3 — CID 167538877

IUPACbenzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
SMILESCC(C)Nc1c(F)cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)cc2)cc1C#N.CC(C)Nc1c(F)cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1C#N.CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)OCc2ccccc2)cc1)S(=O)(=O)c1cc(F)c(F)c(C#N)c1
InChIInChI=1S/C40H43FN4O5S.C37H35F2N3O5S.C33H37FN4O5S/c1-28(2)43-39-34(24-42)22-36(23-37(39)41)51(48,49)44(3)26-38(46)45(25-29-14-16-32(17-15-29)31-12-8-5-9-13-31)35-20-18-33(19-21-35)40(47)50-27-30-10-6-4-7-11-30;1-41(48(45,46)33-20-31(22-40)36(39)34(38)21-33)24-35(43)42(23-26-12-14-29(15-13-26)28-10-6-3-7-11-28)32-18-16-30(17-19-32)37(44)47-25-27-8-4-2-5-9-27;1-22(2)36-32-27(19-35)17-29(18-30(32)34)44(42,43)37(3)21-31(39)38(28-15-13-26(14-16-28)33(40)41)20-23-9-11-25(12-10-23)24-7-5-4-6-8-24/h4,6-7,10-11,14-23,28,31,43H,5,8-9,12-13,25-27H2,1-3H3;2,4-5,8-9,12-21,28H,3,6-7,10-11,23-25H2,1H3;9-18,22,24,36H,4-8,20-21H2,1-3H3,(H,40,41)
InChIKeyAXFDYMSDZKRIJN-UHFFFAOYSA-N
MW2003.38 g/mol
LogP20.99
Rot. Bonds35

About benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid

benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid (PubChem CID 167538877) has the molecular formula C110H115F4N11O15S3 and a molecular weight of 2003.38 g/mol. Its IUPAC name is benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Namebenzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
PubChem CID167538877
Molecular FormulaC110H115F4N11O15S3
Molecular Weight2003.38 g/mol
Exact Mass2001.77
IUPAC Namebenzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
SMILESCC(C)Nc1c(F)cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)cc2)cc1C#N.CC(C)Nc1c(F)cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1C#N.CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)OCc2ccccc2)cc1)S(=O)(=O)c1cc(F)c(F)c(C#N)c1
InChIInChI=1S/C40H43FN4O5S.C37H35F2N3O5S.C33H37FN4O5S/c1-28(2)43-39-34(24-42)22-36(23-37(39)41)51(48,49)44(3)26-38(46)45(25-29-14-16-32(17-15-29)31-12-8-5-9-13-31)35-20-18-33(19-21-35)40(47)50-27-30-10-6-4-7-11-30;1-41(48(45,46)33-20-31(22-40)36(39)34(38)21-33)24-35(43)42(23-26-12-14-29(15-13-26)28-10-6-3-7-11-28)32-18-16-30(17-19-32)37(44)47-25-27-8-4-2-5-9-27;1-22(2)36-32-27(19-35)17-29(18-30(32)34)44(42,43)37(3)21-31(39)38(28-15-13-26(14-16-28)33(40)41)20-23-9-11-25(12-10-23)24-7-5-4-6-8-24/h4,6-7,10-11,14-23,28,31,43H,5,8-9,12-13,25-27H2,1-3H3;2,4-5,8-9,12-21,28H,3,6-7,10-11,23-25H2,1H3;9-18,22,24,36H,4-8,20-21H2,1-3H3,(H,40,41)
InChIKeyAXFDYMSDZKRIJN-UHFFFAOYSA-N
XLogP20.99
TPSA358.40 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002003.38
LogP ≤ 520.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate
CID 165152868
2-[(3-cyano-4-fluoro-5-methylphenyl)sulfonyl-methylamino]-N-[(5-cyclohexyl-2-pyridinyl)methyl]-N-phenylacetamide
CID 167547522
4-[[2-[(5-cyano-2,3-difluoro-4-methylphenyl)sulfamoyl]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
CID 155590670
benzyl 4-[(4-cyclohexylphenyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxypiperidine-2-carbonyl]amino]benzoate
CID 175038901
4-[(4-cyclohexylphenyl)methyl-[(2R)-2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoyl]amino]-N-methylbenzamide
CID 161349066
4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 73334249
4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 56680466
benzyl 4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(4-propan-2-ylphenyl)methyl]amino]benzoate
CID 123721937
4-[[N-[1-(4-chlorophenyl)ethylcarbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483833
4-[[N-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoic acid
CID 67483835
N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 123487377
4-[(4-cyclohexylphenyl)methyl-[2-[(2-methoxycarbonylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334464

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid?
The IUPAC name of benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid (CID 167538877) is benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid?
The canonical SMILES for benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid is CC(C)Nc1c(F)cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)cc2)cc1C#N.CC(C)Nc1c(F)cc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)OCc3ccccc3)cc2)cc1C#N.CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)OCc2ccccc2)cc1)S(=O)(=O)c1cc(F)c(F)c(C#N)c1.
What is the InChIKey of benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid?
The InChIKey is AXFDYMSDZKRIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN4O5S.C37H35F2N3O5S.C33H37FN4O5S/c1-28(2)43-39-34(24-42)22-36(23-37(39)41)51(48,49)44(3)26-38(46)45(25-29-14-16-32(17-15-29)31-12-8-5-9-13-31)35-20-18-33(19-21-35)40(47)50-27-30-10-6-4-7-11-30;1-41(48(45,46)33-20-31(22-40)36(39)34(38)21-33)24-35(43)42(23-26-12-14-29(15-13-26)28-10-6-3-7-11-28)32-18-16-30(17-19-32)37(44)47-25-27-8-4-2-5-9-27;1-22(2)36-32-27(19-35)17-29(18-30(32)34)44(42,43)37(3)21-31(39)38(28-15-13-26(14-16-28)33(40)41)20-23-9-11-25(12-10-23)24-7-5-4-6-8-24/h4,6-7,10-11,14-23,28,31,43H,5,8-9,12-13,25-27H2,1-3H3;2,4-5,8-9,12-21,28H,3,6-7,10-11,23-25H2,1H3;9-18,22,24,36H,4-8,20-21H2,1-3H3,(H,40,41).
What are the key properties of benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid?
benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid has a molecular weight of 2003.38 g/mol, XLogP of 20.99, 35 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 167538877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).