4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C187H224Cl9F6N23O25S — CID 157171375

IUPAC4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(C(C)(C)CF)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(CC(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(CCF)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCN(CCF)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(Cl)c(CC(=O)C2C[C@@H](N3CCN(Cc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C41H45Cl2N3O5S.C38H48Cl2FN5O5.C36H43Cl2F2N5O5.C36H44Cl2FN5O5.C36H44ClF2N5O5/c42-35-22-37(44-40(48)34-25-52-39-9-5-4-8-32(34)39)36(43)19-28(35)20-38(47)33-21-30(18-29(33)24-51-31-12-10-27(11-13-31)41(49)50)46-16-14-45(15-17-46)23-26-6-2-1-3-7-26;1-38(2,23-41)45-14-12-44(13-15-45)26-18-27(22-51-28-10-8-24(9-11-28)37(49)50)46(20-26)35(47)17-25-16-32(40)33(19-31(25)39)42-36(48)30-21-43(3)34-7-5-4-6-29(30)34;1-42-19-28(27-4-2-3-5-32(27)42)35(47)41-31-17-29(37)23(14-30(31)38)15-34(46)45-18-24(44-12-10-43(11-13-44)20-33(39)40)16-25(45)21-50-26-8-6-22(7-9-26)36(48)49;1-41-21-29(28-4-2-3-5-33(28)41)35(46)40-32-19-30(37)24(16-31(32)38)17-34(45)44-20-25(43-14-12-42(11-10-39)13-15-43)18-26(44)22-49-27-8-6-23(7-9-27)36(47)48;1-41-21-29(28-4-2-3-5-33(28)41)35(46)40-32-19-31(39)24(16-30(32)37)17-34(45)44-20-25(43-14-12-42(11-10-38)13-15-43)18-26(44)22-49-27-8-6-23(7-9-27)36(47)48/h1-9,19,22,25,27,29-31,33H,10-18,20-21,23-24H2,(H,44,48)(H,49,50);4-7,16,19,21,24,26-28H,8-15,17-18,20,22-23H2,1-3H3,(H,42,48)(H,49,50);2-5,14,17,19,22,24-26,33H,6-13,15-16,18,20-21H2,1H3,(H,41,47)(H,48,49);2*2-5,16,19,21,23,25-27H,6-15,17-18,20,22H2,1H3,(H,40,46)(H,47,48)/t27?,29-,30-,31?,33?;24?,26-,27-,28?;22?,24-,25-,26?;2*23?,25-,26-,27?/m00000/s1
InChIKeyANMUESYRJUSEOK-GVISPKLXSA-N
MW3659.12 g/mol
LogP30.99
Rot. Bonds56

About 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 157171375) has the molecular formula C187H224Cl9F6N23O25S and a molecular weight of 3659.12 g/mol. Its IUPAC name is 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID157171375
Molecular FormulaC187H224Cl9F6N23O25S
Molecular Weight3659.12 g/mol
Exact Mass3652.38
IUPAC Name4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(C(C)(C)CF)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(CC(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(CCF)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCN(CCF)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(Cl)c(CC(=O)C2C[C@@H](N3CCN(Cc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C41H45Cl2N3O5S.C38H48Cl2FN5O5.C36H43Cl2F2N5O5.C36H44Cl2FN5O5.C36H44ClF2N5O5/c42-35-22-37(44-40(48)34-25-52-39-9-5-4-8-32(34)39)36(43)19-28(35)20-38(47)33-21-30(18-29(33)24-51-31-12-10-27(11-13-31)41(49)50)46-16-14-45(15-17-46)23-26-6-2-1-3-7-26;1-38(2,23-41)45-14-12-44(13-15-45)26-18-27(22-51-28-10-8-24(9-11-28)37(49)50)46(20-26)35(47)17-25-16-32(40)33(19-31(25)39)42-36(48)30-21-43(3)34-7-5-4-6-29(30)34;1-42-19-28(27-4-2-3-5-32(27)42)35(47)41-31-17-29(37)23(14-30(31)38)15-34(46)45-18-24(44-12-10-43(11-13-44)20-33(39)40)16-25(45)21-50-26-8-6-22(7-9-26)36(48)49;1-41-21-29(28-4-2-3-5-33(28)41)35(46)40-32-19-30(37)24(16-31(32)38)17-34(45)44-20-25(43-14-12-42(11-10-39)13-15-43)18-26(44)22-49-27-8-6-23(7-9-27)36(47)48;1-41-21-29(28-4-2-3-5-33(28)41)35(46)40-32-19-31(39)24(16-30(32)37)17-34(45)44-20-25(43-14-12-42(11-10-38)13-15-43)18-26(44)22-49-27-8-6-23(7-9-27)36(47)48/h1-9,19,22,25,27,29-31,33H,10-18,20-21,23-24H2,(H,44,48)(H,49,50);4-7,16,19,21,24,26-28H,8-15,17-18,20,22-23H2,1-3H3,(H,42,48)(H,49,50);2-5,14,17,19,22,24-26,33H,6-13,15-16,18,20-21H2,1H3,(H,41,47)(H,48,49);2*2-5,16,19,21,23,25-27H,6-15,17-18,20,22H2,1H3,(H,40,46)(H,47,48)/t27?,29-,30-,31?,33?;24?,26-,27-,28?;22?,24-,25-,26?;2*23?,25-,26-,27?/m00000/s1
InChIKeyANMUESYRJUSEOK-GVISPKLXSA-N
XLogP30.99
TPSA528.58 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds56
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003659.12
LogP ≤ 530.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)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-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 157171375) is 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(C(C)(C)CF)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(CC(F)F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCN(CCF)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCN(CCF)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(Cl)c(CC(=O)C2C[C@@H](N3CCN(Cc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.
What is the InChIKey of 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is ANMUESYRJUSEOK-GVISPKLXSA-N. The full InChI is InChI=1S/C41H45Cl2N3O5S.C38H48Cl2FN5O5.C36H43Cl2F2N5O5.C36H44Cl2FN5O5.C36H44ClF2N5O5/c42-35-22-37(44-40(48)34-25-52-39-9-5-4-8-32(34)39)36(43)19-28(35)20-38(47)33-21-30(18-29(33)24-51-31-12-10-27(11-13-31)41(49)50)46-16-14-45(15-17-46)23-26-6-2-1-3-7-26;1-38(2,23-41)45-14-12-44(13-15-45)26-18-27(22-51-28-10-8-24(9-11-28)37(49)50)46(20-26)35(47)17-25-16-32(40)33(19-31(25)39)42-36(48)30-21-43(3)34-7-5-4-6-29(30)34;1-42-19-28(27-4-2-3-5-32(27)42)35(47)41-31-17-29(37)23(14-30(31)38)15-34(46)45-18-24(44-12-10-43(11-13-44)20-33(39)40)16-25(45)21-50-26-8-6-22(7-9-26)36(48)49;1-41-21-29(28-4-2-3-5-33(28)41)35(46)40-32-19-30(37)24(16-31(32)38)17-34(45)44-20-25(43-14-12-42(11-10-39)13-15-43)18-26(44)22-49-27-8-6-23(7-9-27)36(47)48;1-41-21-29(28-4-2-3-5-33(28)41)35(46)40-32-19-31(39)24(16-30(32)37)17-34(45)44-20-25(43-14-12-42(11-10-38)13-15-43)18-26(44)22-49-27-8-6-23(7-9-27)36(47)48/h1-9,19,22,25,27,29-31,33H,10-18,20-21,23-24H2,(H,44,48)(H,49,50);4-7,16,19,21,24,26-28H,8-15,17-18,20,22-23H2,1-3H3,(H,42,48)(H,49,50);2-5,14,17,19,22,24-26,33H,6-13,15-16,18,20-21H2,1H3,(H,41,47)(H,48,49);2*2-5,16,19,21,23,25-27H,6-15,17-18,20,22H2,1H3,(H,40,46)(H,47,48)/t27?,29-,30-,31?,33?;24?,26-,27-,28?;22?,24-,25-,26?;2*23?,25-,26-,27?/m00000/s1.
What are the key properties of 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 3659.12 g/mol, XLogP of 30.99, 56 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-fluoroethyl)piperazin-1-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-difluoroethyl)piperazin-1-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-fluoroethyl)piperazin-1-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-(1-fluoro-2-methylpropan-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157171375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).