4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C175H209Cl6F2N17O32S2 — CID 160756649

IUPAC4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4coc5ccccc45)cc3F)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3Cl)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3ccc(NC(=O)c4coc5ccccc45)c(Cl)c3)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3ccc(NC(=O)c4nn(C)c5ccccc45)c(Cl)c3)C2)C[C@H]1C
InChIInChI=1S/C35H41Cl2N3O6S.C35H41ClFN3O7.C35H41ClFN3O6S.C35H44ClN5O6.C35H42ClN3O7/c1-20-15-39(17-31(20)45-2)23-13-24(18-46-25-9-7-21(8-10-25)35(43)44)40(16-23)33(41)12-22-11-29(37)30(14-28(22)36)38-34(42)27-19-47-32-6-4-3-5-26(27)32;1-20-15-39(17-32(20)45-2)23-13-24(18-46-25-9-7-21(8-10-25)35(43)44)40(16-23)33(41)12-22-11-28(36)30(14-29(22)37)38-34(42)27-19-47-31-6-4-3-5-26(27)31;1-20-15-39(17-31(20)45-2)23-13-24(18-46-25-9-7-21(8-10-25)35(43)44)40(16-23)33(41)12-22-11-28(36)30(14-29(22)37)38-34(42)27-19-47-32-6-4-3-5-26(27)32;1-21-17-40(19-31(21)46-3)24-16-25(20-47-26-11-9-23(10-12-26)35(44)45)41(18-24)32(42)15-22-8-13-29(28(36)14-22)37-34(43)33-27-6-4-5-7-30(27)39(2)38-33;1-21-16-38(18-32(21)44-2)24-15-25(19-45-26-10-8-23(9-11-26)35(42)43)39(17-24)33(40)14-22-7-12-30(29(36)13-22)37-34(41)28-20-46-31-6-4-3-5-27(28)31/h3-6,11,14,19-21,23-25,31H,7-10,12-13,15-18H2,1-2H3,(H,38,42)(H,43,44);3-6,11,14,19-21,23-25,32H,7-10,12-13,15-18H2,1-2H3,(H,38,42)(H,43,44);3-6,11,14,19-21,23-25,31H,7-10,12-13,15-18H2,1-2H3,(H,38,42)(H,43,44);4-8,13-14,21,23-26,31H,9-12,15-20H2,1-3H3,(H,37,43)(H,44,45);3-7,12-13,20-21,23-26,32H,8-11,14-19H2,1-2H3,(H,37,41)(H,42,43)/t20-,21?,23+,24+,25?,31+;20-,21?,23+,24+,25?,32+;20-,21?,23+,24+,25?,31+;21-,23?,24+,25+,26?,31+;21-,23?,24+,25+,26?,32+/m11111/s1
InChIKeyRXNDZGLGJUFFBE-GACPRNERSA-N
MW3377.53 g/mol
LogP28.40
Rot. Bonds50

About 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 160756649) has the molecular formula C175H209Cl6F2N17O32S2 and a molecular weight of 3377.53 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID160756649
Molecular FormulaC175H209Cl6F2N17O32S2
Molecular Weight3377.53 g/mol
Exact Mass3372.28
IUPAC Name4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4coc5ccccc45)cc3F)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3Cl)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3ccc(NC(=O)c4coc5ccccc45)c(Cl)c3)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3ccc(NC(=O)c4nn(C)c5ccccc45)c(Cl)c3)C2)C[C@H]1C
InChIInChI=1S/C35H41Cl2N3O6S.C35H41ClFN3O7.C35H41ClFN3O6S.C35H44ClN5O6.C35H42ClN3O7/c1-20-15-39(17-31(20)45-2)23-13-24(18-46-25-9-7-21(8-10-25)35(43)44)40(16-23)33(41)12-22-11-29(37)30(14-28(22)36)38-34(42)27-19-47-32-6-4-3-5-26(27)32;1-20-15-39(17-32(20)45-2)23-13-24(18-46-25-9-7-21(8-10-25)35(43)44)40(16-23)33(41)12-22-11-28(36)30(14-29(22)37)38-34(42)27-19-47-31-6-4-3-5-26(27)31;1-20-15-39(17-31(20)45-2)23-13-24(18-46-25-9-7-21(8-10-25)35(43)44)40(16-23)33(41)12-22-11-28(36)30(14-29(22)37)38-34(42)27-19-47-32-6-4-3-5-26(27)32;1-21-17-40(19-31(21)46-3)24-16-25(20-47-26-11-9-23(10-12-26)35(44)45)41(18-24)32(42)15-22-8-13-29(28(36)14-22)37-34(43)33-27-6-4-5-7-30(27)39(2)38-33;1-21-16-38(18-32(21)44-2)24-15-25(19-45-26-10-8-23(9-11-26)35(42)43)39(17-24)33(40)14-22-7-12-30(29(36)13-22)37-34(41)28-20-46-31-6-4-3-5-27(28)31/h3-6,11,14,19-21,23-25,31H,7-10,12-13,15-18H2,1-2H3,(H,38,42)(H,43,44);3-6,11,14,19-21,23-25,32H,7-10,12-13,15-18H2,1-2H3,(H,38,42)(H,43,44);3-6,11,14,19-21,23-25,31H,7-10,12-13,15-18H2,1-2H3,(H,38,42)(H,43,44);4-8,13-14,21,23-26,31H,9-12,15-20H2,1-3H3,(H,37,43)(H,44,45);3-7,12-13,20-21,23-26,32H,8-11,14-19H2,1-2H3,(H,37,41)(H,42,43)/t20-,21?,23+,24+,25?,31+;20-,21?,23+,24+,25?,32+;20-,21?,23+,24+,25?,31+;21-,23?,24+,25+,26?,31+;21-,23?,24+,25+,26?,32+/m11111/s1
InChIKeyRXNDZGLGJUFFBE-GACPRNERSA-N
XLogP28.40
TPSA586.15 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds50
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003377.53
LogP ≤ 528.40
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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 160756649) is 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4coc5ccccc45)cc3F)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3Cl)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3ccc(NC(=O)c4coc5ccccc45)c(Cl)c3)C2)C[C@H]1C.CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3ccc(NC(=O)c4nn(C)c5ccccc45)c(Cl)c3)C2)C[C@H]1C.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is RXNDZGLGJUFFBE-GACPRNERSA-N. The full InChI is InChI=1S/C35H41Cl2N3O6S.C35H41ClFN3O7.C35H41ClFN3O6S.C35H44ClN5O6.C35H42ClN3O7/c1-20-15-39(17-31(20)45-2)23-13-24(18-46-25-9-7-21(8-10-25)35(43)44)40(16-23)33(41)12-22-11-29(37)30(14-28(22)36)38-34(42)27-19-47-32-6-4-3-5-26(27)32;1-20-15-39(17-32(20)45-2)23-13-24(18-46-25-9-7-21(8-10-25)35(43)44)40(16-23)33(41)12-22-11-28(36)30(14-29(22)37)38-34(42)27-19-47-31-6-4-3-5-26(27)31;1-20-15-39(17-31(20)45-2)23-13-24(18-46-25-9-7-21(8-10-25)35(43)44)40(16-23)33(41)12-22-11-28(36)30(14-29(22)37)38-34(42)27-19-47-32-6-4-3-5-26(27)32;1-21-17-40(19-31(21)46-3)24-16-25(20-47-26-11-9-23(10-12-26)35(44)45)41(18-24)32(42)15-22-8-13-29(28(36)14-22)37-34(43)33-27-6-4-5-7-30(27)39(2)38-33;1-21-16-38(18-32(21)44-2)24-15-25(19-45-26-10-8-23(9-11-26)35(42)43)39(17-24)33(40)14-22-7-12-30(29(36)13-22)37-34(41)28-20-46-31-6-4-3-5-27(28)31/h3-6,11,14,19-21,23-25,31H,7-10,12-13,15-18H2,1-2H3,(H,38,42)(H,43,44);3-6,11,14,19-21,23-25,32H,7-10,12-13,15-18H2,1-2H3,(H,38,42)(H,43,44);3-6,11,14,19-21,23-25,31H,7-10,12-13,15-18H2,1-2H3,(H,38,42)(H,43,44);4-8,13-14,21,23-26,31H,9-12,15-20H2,1-3H3,(H,37,43)(H,44,45);3-7,12-13,20-21,23-26,32H,8-11,14-19H2,1-2H3,(H,37,41)(H,42,43)/t20-,21?,23+,24+,25?,31+;20-,21?,23+,24+,25?,32+;20-,21?,23+,24+,25?,31+;21-,23?,24+,25+,26?,31+;21-,23?,24+,25+,26?,32+/m11111/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 3377.53 g/mol, XLogP of 28.40, 50 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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-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-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-[(3R,4R)-3-methoxy-4-methylpyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160756649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).