4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C138H161Cl5F5N15O26S3 — CID 159994710

IUPAC4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3ccc(NC(=O)c4csc5ccccc45)c(Cl)c3)C2)C[C@H](C)O1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCS(=O)(=O)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12
InChIInChI=1S/C36H42Cl2F3N5O5.C35H42ClN3O6S.C34H40ClFN4O7S.C33H37ClFN3O8S/c1-43-19-28(27-4-2-3-5-32(27)43)34(48)42-31-17-29(37)23(14-30(31)38)15-33(47)46-18-24(45-12-10-44(11-13-45)21-36(39,40)41)16-25(46)20-51-26-8-6-22(7-9-26)35(49)50;1-21-16-38(17-22(2)45-21)25-15-26(19-44-27-10-8-24(9-11-27)35(42)43)39(18-25)33(40)14-23-7-12-31(30(36)13-23)37-34(41)29-20-46-32-6-4-3-5-28(29)32;1-38-19-27(26-4-2-3-5-31(26)38)33(42)37-30-17-29(36)22(14-28(30)35)15-32(41)40-18-23(39-10-12-48(45,46)13-11-39)16-24(40)20-47-25-8-6-21(7-9-25)34(43)44;34-27-13-21(28(35)16-29(27)36-32(40)26-19-46-30-4-2-1-3-25(26)30)14-31(39)38-17-22(37-9-11-47(43,44)12-10-37)15-23(38)18-45-24-7-5-20(6-8-24)33(41)42/h2-5,14,17,19,22,24-26H,6-13,15-16,18,20-21H2,1H3,(H,42,48)(H,49,50);3-7,12-13,20-22,24-27H,8-11,14-19H2,1-2H3,(H,37,41)(H,42,43);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,37,42)(H,43,44);1-4,13,16,19-20,22-24H,5-12,14-15,17-18H2,(H,36,40)(H,41,42)/t22?,24-,25-,26?;21-,22+,24?,25-,26-,27?;21?,23-,24-,25?;20?,22-,23-,24?/m0000/s1
InChIKeyOHJVQAAMBBKHRE-DBDXDWHQSA-N
MW2814.34 g/mol
LogP20.68
Rot. Bonds37

About 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 159994710) has the molecular formula C138H161Cl5F5N15O26S3 and a molecular weight of 2814.34 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID159994710
Molecular FormulaC138H161Cl5F5N15O26S3
Molecular Weight2814.34 g/mol
Exact Mass2809.93
IUPAC Name4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3ccc(NC(=O)c4csc5ccccc45)c(Cl)c3)C2)C[C@H](C)O1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCS(=O)(=O)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12
InChIInChI=1S/C36H42Cl2F3N5O5.C35H42ClN3O6S.C34H40ClFN4O7S.C33H37ClFN3O8S/c1-43-19-28(27-4-2-3-5-32(27)43)34(48)42-31-17-29(37)23(14-30(31)38)15-33(47)46-18-24(45-12-10-44(11-13-45)21-36(39,40)41)16-25(46)20-51-26-8-6-22(7-9-26)35(49)50;1-21-16-38(17-22(2)45-21)25-15-26(19-44-27-10-8-24(9-11-27)35(42)43)39(18-25)33(40)14-23-7-12-31(30(36)13-23)37-34(41)29-20-46-32-6-4-3-5-28(29)32;1-38-19-27(26-4-2-3-5-31(26)38)33(42)37-30-17-29(36)22(14-28(30)35)15-32(41)40-18-23(39-10-12-48(45,46)13-11-39)16-24(40)20-47-25-8-6-21(7-9-25)34(43)44;34-27-13-21(28(35)16-29(27)36-32(40)26-19-46-30-4-2-1-3-25(26)30)14-31(39)38-17-22(37-9-11-47(43,44)12-10-37)15-23(38)18-45-24-7-5-20(6-8-24)33(41)42/h2-5,14,17,19,22,24-26H,6-13,15-16,18,20-21H2,1H3,(H,42,48)(H,49,50);3-7,12-13,20-22,24-27H,8-11,14-19H2,1-2H3,(H,37,41)(H,42,43);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,37,42)(H,43,44);1-4,13,16,19-20,22-24H,5-12,14-15,17-18H2,(H,36,40)(H,41,42)/t22?,24-,25-,26?;21-,22+,24?,25-,26-,27?;21?,23-,24-,25?;20?,22-,23-,24?/m0000/s1
InChIKeyOHJVQAAMBBKHRE-DBDXDWHQSA-N
XLogP20.68
TPSA500.47 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms192
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002814.34
LogP ≤ 520.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Analyze 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 159994710) is 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is C[C@@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3ccc(NC(=O)c4csc5ccccc45)c(Cl)c3)C2)C[C@H](C)O1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCS(=O)(=O)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is OHJVQAAMBBKHRE-DBDXDWHQSA-N. The full InChI is InChI=1S/C36H42Cl2F3N5O5.C35H42ClN3O6S.C34H40ClFN4O7S.C33H37ClFN3O8S/c1-43-19-28(27-4-2-3-5-32(27)43)34(48)42-31-17-29(37)23(14-30(31)38)15-33(47)46-18-24(45-12-10-44(11-13-45)21-36(39,40)41)16-25(46)20-51-26-8-6-22(7-9-26)35(49)50;1-21-16-38(17-22(2)45-21)25-15-26(19-44-27-10-8-24(9-11-27)35(42)43)39(18-25)33(40)14-23-7-12-31(30(36)13-23)37-34(41)29-20-46-32-6-4-3-5-28(29)32;1-38-19-27(26-4-2-3-5-31(26)38)33(42)37-30-17-29(36)22(14-28(30)35)15-32(41)40-18-23(39-10-12-48(45,46)13-11-39)16-24(40)20-47-25-8-6-21(7-9-25)34(43)44;34-27-13-21(28(35)16-29(27)36-32(40)26-19-46-30-4-2-1-3-25(26)30)14-31(39)38-17-22(37-9-11-47(43,44)12-10-37)15-23(38)18-45-24-7-5-20(6-8-24)33(41)42/h2-5,14,17,19,22,24-26H,6-13,15-16,18,20-21H2,1H3,(H,42,48)(H,49,50);3-7,12-13,20-22,24-27H,8-11,14-19H2,1-2H3,(H,37,41)(H,42,43);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,37,42)(H,43,44);1-4,13,16,19-20,22-24H,5-12,14-15,17-18H2,(H,36,40)(H,41,42)/t22?,24-,25-,26?;21-,22+,24?,25-,26-,27?;21?,23-,24-,25?;20?,22-,23-,24?/m0000/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 2814.34 g/mol, XLogP of 20.68, 37 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159994710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).