4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C170H195Cl6F4N19O31S4 — CID 160981189

IUPAC4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCCN1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1=O.CN1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4coc5ccccc45)cc3Cl)C2)CC1=O.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.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCSCC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCSCC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12
InChIInChI=1S/C35H40ClFN4O6S.C34H38Cl2N4O7.C34H40ClFN4O7S.C34H40ClFN4O5S.C33H37ClFN3O6S/c1-2-39-11-12-40(18-33(39)43)23-15-24(19-47-25-9-7-21(8-10-25)35(45)46)41(17-23)32(42)14-22-13-28(36)30(16-29(22)37)38-34(44)27-20-48-31-6-4-3-5-26(27)31;1-38-10-11-39(17-32(38)42)22-14-23(18-46-24-8-6-20(7-9-24)34(44)45)40(16-22)31(41)13-21-12-28(36)29(15-27(21)35)37-33(43)26-19-47-30-5-3-2-4-25(26)30;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;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(39-10-12-46-13-11-39)16-24(40)20-45-25-8-6-21(7-9-25)34(43)44;34-27-13-21(28(35)16-29(27)36-32(40)26-19-44-30-4-2-1-3-25(26)30)14-31(39)38-17-22(37-9-11-45-12-10-37)15-23(38)18-43-24-7-5-20(6-8-24)33(41)42/h3-6,13,16,20-21,23-25H,2,7-12,14-15,17-19H2,1H3,(H,38,44)(H,45,46);2-5,12,15,19-20,22-24H,6-11,13-14,16-18H2,1H3,(H,37,43)(H,44,45);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,37,42)(H,43,44);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)/t21?,23-,24-,25?;20?,22-,23-,24?;2*21?,23-,24-,25?;20?,22-,23-,24?/m00000/s1
InChIKeySZNPFYXZQXAYLD-PSZAZMJRSA-N
MW3417.51 g/mol
LogP25.49
Rot. Bonds46

About 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 160981189) has the molecular formula C170H195Cl6F4N19O31S4 and a molecular weight of 3417.51 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-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-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID160981189
Molecular FormulaC170H195Cl6F4N19O31S4
Molecular Weight3417.51 g/mol
Exact Mass3412.12
IUPAC Name4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCCN1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1=O.CN1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4coc5ccccc45)cc3Cl)C2)CC1=O.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.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCSCC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCSCC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12
InChIInChI=1S/C35H40ClFN4O6S.C34H38Cl2N4O7.C34H40ClFN4O7S.C34H40ClFN4O5S.C33H37ClFN3O6S/c1-2-39-11-12-40(18-33(39)43)23-15-24(19-47-25-9-7-21(8-10-25)35(45)46)41(17-23)32(42)14-22-13-28(36)30(16-29(22)37)38-34(44)27-20-48-31-6-4-3-5-26(27)31;1-38-10-11-39(17-32(38)42)22-14-23(18-46-24-8-6-20(7-9-24)34(44)45)40(16-22)31(41)13-21-12-28(36)29(15-27(21)35)37-33(43)26-19-47-30-5-3-2-4-25(26)30;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;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(39-10-12-46-13-11-39)16-24(40)20-45-25-8-6-21(7-9-25)34(43)44;34-27-13-21(28(35)16-29(27)36-32(40)26-19-44-30-4-2-1-3-25(26)30)14-31(39)38-17-22(37-9-11-45-12-10-37)15-23(38)18-43-24-7-5-20(6-8-24)33(41)42/h3-6,13,16,20-21,23-25H,2,7-12,14-15,17-19H2,1H3,(H,38,44)(H,45,46);2-5,12,15,19-20,22-24H,6-11,13-14,16-18H2,1H3,(H,37,43)(H,44,45);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,37,42)(H,43,44);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)/t21?,23-,24-,25?;20?,22-,23-,24?;2*21?,23-,24-,25?;20?,22-,23-,24?/m00000/s1
InChIKeySZNPFYXZQXAYLD-PSZAZMJRSA-N
XLogP25.49
TPSA606.80 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds46
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003417.51
LogP ≤ 525.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Analyze 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-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-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-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-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 160981189) is 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-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-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-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-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CCN1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1=O.CN1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4coc5ccccc45)cc3Cl)C2)CC1=O.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.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCSCC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCSCC3)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-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is SZNPFYXZQXAYLD-PSZAZMJRSA-N. The full InChI is InChI=1S/C35H40ClFN4O6S.C34H38Cl2N4O7.C34H40ClFN4O7S.C34H40ClFN4O5S.C33H37ClFN3O6S/c1-2-39-11-12-40(18-33(39)43)23-15-24(19-47-25-9-7-21(8-10-25)35(45)46)41(17-23)32(42)14-22-13-28(36)30(16-29(22)37)38-34(44)27-20-48-31-6-4-3-5-26(27)31;1-38-10-11-39(17-32(38)42)22-14-23(18-46-24-8-6-20(7-9-24)34(44)45)40(16-22)31(41)13-21-12-28(36)29(15-27(21)35)37-33(43)26-19-47-30-5-3-2-4-25(26)30;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;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(39-10-12-46-13-11-39)16-24(40)20-45-25-8-6-21(7-9-25)34(43)44;34-27-13-21(28(35)16-29(27)36-32(40)26-19-44-30-4-2-1-3-25(26)30)14-31(39)38-17-22(37-9-11-45-12-10-37)15-23(38)18-43-24-7-5-20(6-8-24)33(41)42/h3-6,13,16,20-21,23-25H,2,7-12,14-15,17-19H2,1H3,(H,38,44)(H,45,46);2-5,12,15,19-20,22-24H,6-11,13-14,16-18H2,1H3,(H,37,43)(H,44,45);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,37,42)(H,43,44);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)/t21?,23-,24-,25?;20?,22-,23-,24?;2*21?,23-,24-,25?;20?,22-,23-,24?/m00000/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 3417.51 g/mol, XLogP of 25.49, 46 rotatable bonds, 10 hydrogen bond donors, and 36 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-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-methyl-3-oxopiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-ethyl-3-oxopiperazin-1-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-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-thiomorpholin-4-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160981189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).