4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C182H200Cl12FIN18O36S — CID 161305347

IUPAC4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3c[nH]c4c(F)cccc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3c[nH]c4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccc(I)cc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3nn(C)c4ccccc34)cc2Cl)C1.[2H]C([2H])([2H])n1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](OC)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C31H34Cl2IN3O6.C31H35Cl2N3O6.C30H32Cl2FN3O6.C30H34Cl2N4O6.C30H33Cl2N3O6.C30H32Cl2N2O6S/c1-36-15-24(23-11-19(34)5-8-28(23)36)30(39)35-27-13-25(32)18(9-26(27)33)10-29(38)37-14-22(42-2)12-20(37)16-43-21-6-3-17(4-7-21)31(40)41;1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40;1-41-20-11-18(15-42-19-7-5-16(6-8-19)30(39)40)36(14-20)27(37)10-17-9-24(32)26(12-23(17)31)35-29(38)22-13-34-28-21(22)3-2-4-25(28)33;1-35-26-6-4-3-5-22(26)28(34-35)29(38)33-25-14-23(31)18(11-24(25)32)12-27(37)36-15-21(41-2)13-19(36)16-42-20-9-7-17(8-10-20)30(39)40;1-40-21-12-19(16-41-20-8-6-17(7-9-20)30(38)39)35(15-21)28(36)11-18-10-25(32)27(13-24(18)31)34-29(37)23-14-33-26-5-3-2-4-22(23)26;1-39-21-12-19(15-40-20-8-6-17(7-9-20)30(37)38)34(14-21)28(35)11-18-10-25(32)26(13-24(18)31)33-29(36)23-16-41-27-5-3-2-4-22(23)27/h5,8-9,11,13,15,17,20-22H,3-4,6-7,10,12,14,16H2,1-2H3,(H,35,39)(H,40,41);3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40);2-4,9,12-13,16,18-20,34H,5-8,10-11,14-15H2,1H3,(H,35,38)(H,39,40);3-6,11,14,17,19-21H,7-10,12-13,15-16H2,1-2H3,(H,33,38)(H,39,40);2-5,10,13-14,17,19-21,33H,6-9,11-12,15-16H2,1H3,(H,34,37)(H,38,39);2-5,10,13,16-17,19-21H,6-9,11-12,14-15H2,1H3,(H,33,36)(H,37,38)/t17?,20-,21?,22-;18?,20-,21?,22-;16?,18-,19?,20-;3*17?,19-,20?,21-/m000000/s1/i;1D3;;;;
InChIKeyVIEBVORMAJFMAL-OUMKEUKGSA-N
MW3822.12 g/mol
LogP34.18
Rot. Bonds55

About 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 161305347) has the molecular formula C182H200Cl12FIN18O36S and a molecular weight of 3822.12 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID161305347
Molecular FormulaC182H200Cl12FIN18O36S
Molecular Weight3822.12 g/mol
Exact Mass3813.96
IUPAC Name4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3c[nH]c4c(F)cccc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3c[nH]c4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccc(I)cc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3nn(C)c4ccccc34)cc2Cl)C1.[2H]C([2H])([2H])n1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](OC)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C31H34Cl2IN3O6.C31H35Cl2N3O6.C30H32Cl2FN3O6.C30H34Cl2N4O6.C30H33Cl2N3O6.C30H32Cl2N2O6S/c1-36-15-24(23-11-19(34)5-8-28(23)36)30(39)35-27-13-25(32)18(9-26(27)33)10-29(38)37-14-22(42-2)12-20(37)16-43-21-6-3-17(4-7-21)31(40)41;1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40;1-41-20-11-18(15-42-19-7-5-16(6-8-19)30(39)40)36(14-20)27(37)10-17-9-24(32)26(12-23(17)31)35-29(38)22-13-34-28-21(22)3-2-4-25(28)33;1-35-26-6-4-3-5-22(26)28(34-35)29(38)33-25-14-23(31)18(11-24(25)32)12-27(37)36-15-21(41-2)13-19(36)16-42-20-9-7-17(8-10-20)30(39)40;1-40-21-12-19(16-41-20-8-6-17(7-9-20)30(38)39)35(15-21)28(36)11-18-10-25(32)27(13-24(18)31)34-29(37)23-14-33-26-5-3-2-4-22(23)26;1-39-21-12-19(15-40-20-8-6-17(7-9-20)30(37)38)34(14-21)28(35)11-18-10-25(32)26(13-24(18)31)33-29(36)23-16-41-27-5-3-2-4-22(23)27/h5,8-9,11,13,15,17,20-22H,3-4,6-7,10,12,14,16H2,1-2H3,(H,35,39)(H,40,41);3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40);2-4,9,12-13,16,18-20,34H,5-8,10-11,14-15H2,1H3,(H,35,38)(H,39,40);3-6,11,14,17,19-21H,7-10,12-13,15-16H2,1-2H3,(H,33,38)(H,39,40);2-5,10,13-14,17,19-21,33H,6-9,11-12,15-16H2,1H3,(H,34,37)(H,38,39);2-5,10,13,16-17,19-21H,6-9,11-12,14-15H2,1H3,(H,33,36)(H,37,38)/t17?,20-,21?,22-;18?,20-,21?,22-;16?,18-,19?,20-;3*17?,19-,20?,21-/m000000/s1/i;1D3;;;;
InChIKeyVIEBVORMAJFMAL-OUMKEUKGSA-N
XLogP34.18
TPSA690.28 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds55
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003822.12
LogP ≤ 534.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Analyze 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-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-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 161305347) is 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3c[nH]c4c(F)cccc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3c[nH]c4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccc(I)cc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3nn(C)c4ccccc34)cc2Cl)C1.[2H]C([2H])([2H])n1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](OC)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is VIEBVORMAJFMAL-OUMKEUKGSA-N. The full InChI is InChI=1S/C31H34Cl2IN3O6.C31H35Cl2N3O6.C30H32Cl2FN3O6.C30H34Cl2N4O6.C30H33Cl2N3O6.C30H32Cl2N2O6S/c1-36-15-24(23-11-19(34)5-8-28(23)36)30(39)35-27-13-25(32)18(9-26(27)33)10-29(38)37-14-22(42-2)12-20(37)16-43-21-6-3-17(4-7-21)31(40)41;1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40;1-41-20-11-18(15-42-19-7-5-16(6-8-19)30(39)40)36(14-20)27(37)10-17-9-24(32)26(12-23(17)31)35-29(38)22-13-34-28-21(22)3-2-4-25(28)33;1-35-26-6-4-3-5-22(26)28(34-35)29(38)33-25-14-23(31)18(11-24(25)32)12-27(37)36-15-21(41-2)13-19(36)16-42-20-9-7-17(8-10-20)30(39)40;1-40-21-12-19(16-41-20-8-6-17(7-9-20)30(38)39)35(15-21)28(36)11-18-10-25(32)27(13-24(18)31)34-29(37)23-14-33-26-5-3-2-4-22(23)26;1-39-21-12-19(15-40-20-8-6-17(7-9-20)30(37)38)34(14-21)28(35)11-18-10-25(32)26(13-24(18)31)33-29(36)23-16-41-27-5-3-2-4-22(23)27/h5,8-9,11,13,15,17,20-22H,3-4,6-7,10,12,14,16H2,1-2H3,(H,35,39)(H,40,41);3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40);2-4,9,12-13,16,18-20,34H,5-8,10-11,14-15H2,1H3,(H,35,38)(H,39,40);3-6,11,14,17,19-21H,7-10,12-13,15-16H2,1-2H3,(H,33,38)(H,39,40);2-5,10,13-14,17,19-21,33H,6-9,11-12,15-16H2,1H3,(H,34,37)(H,38,39);2-5,10,13,16-17,19-21H,6-9,11-12,14-15H2,1H3,(H,33,36)(H,37,38)/t17?,20-,21?,22-;18?,20-,21?,22-;16?,18-,19?,20-;3*17?,19-,20?,21-/m000000/s1/i;1D3;;;;.
What are the key properties of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 3822.12 g/mol, XLogP of 34.18, 55 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(7-fluoro-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[[1-(trideuteriomethyl)indole-3-carbonyl]amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161305347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).