4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid

C234H247N19O54S8 — CID 162009473

IUPAC4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid
SMILESC#Cc1ccc(N2CCC(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)CC2)cc1.C#Cc1cccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)c1.CC(=O)c1ccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)cc1.COC(=O)c1ccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3cccc(C(N)=O)c3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C32H30N2O8S.C32H30N2O7S.C32H28N2O6S.C31H29N3O7S.C31H33N3O6S.C28H37N3O8S.2C24H30N2O6S/c1-21-4-15-27(16-5-21)43(40,41)33(2)20-30(36)34(26-14-17-28(31(37)38)29(35)18-26)19-22-6-8-23(9-7-22)24-10-12-25(13-11-24)32(39)42-3;1-21-4-15-28(16-5-21)42(40,41)33(3)20-31(37)34(27-14-17-29(32(38)39)30(36)18-27)19-23-6-8-25(9-7-23)26-12-10-24(11-13-26)22(2)35;1-4-23-6-5-7-26(18-23)25-12-10-24(11-13-25)20-34(27-14-17-29(32(37)38)30(35)19-27)31(36)21-33(3)41(39,40)28-15-8-22(2)9-16-28;1-20-6-13-26(14-7-20)42(40,41)33(2)19-29(36)34(25-12-15-27(31(38)39)28(35)17-25)18-21-8-10-22(11-9-21)23-4-3-5-24(16-23)30(32)37;1-4-23-7-9-25(10-8-23)33-17-15-24(16-18-33)20-34(26-11-14-28(31(37)38)29(35)19-26)30(36)21-32(3)41(39,40)27-12-5-22(2)6-13-27;1-19-6-9-22(10-7-19)40(37,38)29(5)18-25(33)31(21-8-11-23(26(34)35)24(32)16-21)17-20-12-14-30(15-13-20)27(36)39-28(2,3)4;2*1-17-8-11-20(12-9-17)33(31,32)25(2)16-23(28)26(15-18-6-4-3-5-7-18)19-10-13-21(24(29)30)22(27)14-19/h4-18,35H,19-20H2,1-3H3,(H,37,38);4-18,36H,19-20H2,1-3H3,(H,38,39);1,5-19,35H,20-21H2,2-3H3,(H,37,38);3-17,35H,18-19H2,1-2H3,(H2,32,37)(H,38,39);1,5-14,19,24,35H,15-18,20-21H2,2-3H3,(H,37,38);6-11,16,20,32H,12-15,17-18H2,1-5H3,(H,34,35);2*8-14,18,27H,3-7,15-16H2,1-2H3,(H,29,30)
InChIKeyYTGWMKPMEBJTAM-UHFFFAOYSA-N
MW4446.16 g/mol
LogP33.66
Rot. Bonds72

About 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid

4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid (PubChem CID 162009473) has the molecular formula C234H247N19O54S8 and a molecular weight of 4446.16 g/mol. Its IUPAC name is 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid
PubChem CID162009473
Molecular FormulaC234H247N19O54S8
Molecular Weight4446.16 g/mol
Exact Mass4442.49
IUPAC Name4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid
SMILESC#Cc1ccc(N2CCC(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)CC2)cc1.C#Cc1cccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)c1.CC(=O)c1ccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)cc1.COC(=O)c1ccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3cccc(C(N)=O)c3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C32H30N2O8S.C32H30N2O7S.C32H28N2O6S.C31H29N3O7S.C31H33N3O6S.C28H37N3O8S.2C24H30N2O6S/c1-21-4-15-27(16-5-21)43(40,41)33(2)20-30(36)34(26-14-17-28(31(37)38)29(35)18-26)19-22-6-8-23(9-7-22)24-10-12-25(13-11-24)32(39)42-3;1-21-4-15-28(16-5-21)42(40,41)33(3)20-31(37)34(27-14-17-29(32(38)39)30(36)18-27)19-23-6-8-25(9-7-23)26-12-10-24(11-13-26)22(2)35;1-4-23-6-5-7-26(18-23)25-12-10-24(11-13-25)20-34(27-14-17-29(32(37)38)30(35)19-27)31(36)21-33(3)41(39,40)28-15-8-22(2)9-16-28;1-20-6-13-26(14-7-20)42(40,41)33(2)19-29(36)34(25-12-15-27(31(38)39)28(35)17-25)18-21-8-10-22(11-9-21)23-4-3-5-24(16-23)30(32)37;1-4-23-7-9-25(10-8-23)33-17-15-24(16-18-33)20-34(26-11-14-28(31(37)38)29(35)19-26)30(36)21-32(3)41(39,40)27-12-5-22(2)6-13-27;1-19-6-9-22(10-7-19)40(37,38)29(5)18-25(33)31(21-8-11-23(26(34)35)24(32)16-21)17-20-12-14-30(15-13-20)27(36)39-28(2,3)4;2*1-17-8-11-20(12-9-17)33(31,32)25(2)16-23(28)26(15-18-6-4-3-5-7-18)19-10-13-21(24(29)30)22(27)14-19/h4-18,35H,19-20H2,1-3H3,(H,37,38);4-18,36H,19-20H2,1-3H3,(H,38,39);1,5-19,35H,20-21H2,2-3H3,(H,37,38);3-17,35H,18-19H2,1-2H3,(H2,32,37)(H,38,39);1,5-14,19,24,35H,15-18,20-21H2,2-3H3,(H,37,38);6-11,16,20,32H,12-15,17-18H2,1-5H3,(H,34,35);2*8-14,18,27H,3-7,15-16H2,1-2H3,(H,29,30)
InChIKeyYTGWMKPMEBJTAM-UHFFFAOYSA-N
XLogP33.66
TPSA1041.00 Ų
H-Bond Donors17
H-Bond Acceptors47
Rotatable Bonds72
Heavy Atoms315
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004446.16
LogP ≤ 533.66
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1047

Analyze 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid (CID 162009473) is 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid is C#Cc1ccc(N2CCC(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)CC2)cc1.C#Cc1cccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)c1.CC(=O)c1ccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)cc1.COC(=O)c1ccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(C(=O)O)c(O)c2)cc1.Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3cccc(C(N)=O)c3)cc2)c2ccc(C(=O)O)c(O)c2)cc1.
What is the InChIKey of 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid?
The InChIKey is YTGWMKPMEBJTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O8S.C32H30N2O7S.C32H28N2O6S.C31H29N3O7S.C31H33N3O6S.C28H37N3O8S.2C24H30N2O6S/c1-21-4-15-27(16-5-21)43(40,41)33(2)20-30(36)34(26-14-17-28(31(37)38)29(35)18-26)19-22-6-8-23(9-7-22)24-10-12-25(13-11-24)32(39)42-3;1-21-4-15-28(16-5-21)42(40,41)33(3)20-31(37)34(27-14-17-29(32(38)39)30(36)18-27)19-23-6-8-25(9-7-23)26-12-10-24(11-13-26)22(2)35;1-4-23-6-5-7-26(18-23)25-12-10-24(11-13-25)20-34(27-14-17-29(32(37)38)30(35)19-27)31(36)21-33(3)41(39,40)28-15-8-22(2)9-16-28;1-20-6-13-26(14-7-20)42(40,41)33(2)19-29(36)34(25-12-15-27(31(38)39)28(35)17-25)18-21-8-10-22(11-9-21)23-4-3-5-24(16-23)30(32)37;1-4-23-7-9-25(10-8-23)33-17-15-24(16-18-33)20-34(26-11-14-28(31(37)38)29(35)19-26)30(36)21-32(3)41(39,40)27-12-5-22(2)6-13-27;1-19-6-9-22(10-7-19)40(37,38)29(5)18-25(33)31(21-8-11-23(26(34)35)24(32)16-21)17-20-12-14-30(15-13-20)27(36)39-28(2,3)4;2*1-17-8-11-20(12-9-17)33(31,32)25(2)16-23(28)26(15-18-6-4-3-5-7-18)19-10-13-21(24(29)30)22(27)14-19/h4-18,35H,19-20H2,1-3H3,(H,37,38);4-18,36H,19-20H2,1-3H3,(H,38,39);1,5-19,35H,20-21H2,2-3H3,(H,37,38);3-17,35H,18-19H2,1-2H3,(H2,32,37)(H,38,39);1,5-14,19,24,35H,15-18,20-21H2,2-3H3,(H,37,38);6-11,16,20,32H,12-15,17-18H2,1-5H3,(H,34,35);2*8-14,18,27H,3-7,15-16H2,1-2H3,(H,29,30).
What are the key properties of 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid?
4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid has a molecular weight of 4446.16 g/mol, XLogP of 33.66, 72 rotatable bonds, 17 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[4-(3-carbamoylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;bis(4-[cyclohexylmethyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid);4-[[4-(3-ethynylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-ethynylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;2-hydroxy-4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoic acid;2-hydroxy-4-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 162009473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).