4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C169H183Cl7F3N19O30S3 — CID 158441177

IUPAC4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCC(=O)NC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C1.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4C[C@H]5COC[C@H]5C4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](N3C[C@@H]4OCO[C@@H]4C3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12.O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](n3ccnc3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](n3ccnc3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C36H42ClFN4O6.C35H40ClFN4O6S.C34H37Cl2N3O8.C32H32Cl2N4O5S.C32H32ClFN4O5S/c1-40-17-29(28-4-2-3-5-33(28)40)35(44)39-32-13-31(38)22(10-30(32)37)11-34(43)42-16-25(41-14-23-18-47-19-24(23)15-41)12-26(42)20-48-27-8-6-21(7-9-27)36(45)46;1-20(42)38-23-10-11-40(16-23)24-14-25(18-47-26-8-6-21(7-9-26)35(45)46)41(17-24)33(43)13-22-12-29(36)31(15-30(22)37)39-34(44)28-19-48-32-5-3-2-4-27(28)32;35-26-12-28(37-33(41)25-17-45-29-4-2-1-3-24(25)29)27(36)9-20(26)10-32(40)39-13-21(38-14-30-31(15-38)47-18-46-30)11-22(39)16-44-23-7-5-19(6-8-23)34(42)43;33-26-14-28(36-31(40)25-17-44-29-4-2-1-3-24(25)29)27(34)11-20(26)12-30(39)38-15-21(37-10-9-35-18-37)13-22(38)16-43-23-7-5-19(6-8-23)32(41)42;33-26-11-20(27(34)14-28(26)36-31(40)25-17-44-29-4-2-1-3-24(25)29)12-30(39)38-15-21(37-10-9-35-18-37)13-22(38)16-43-23-7-5-19(6-8-23)32(41)42/h2-5,10,13,17,21,23-27H,6-9,11-12,14-16,18-20H2,1H3,(H,39,44)(H,45,46);2-5,12,15,19,21,23-26H,6-11,13-14,16-18H2,1H3,(H,38,42)(H,39,44)(H,45,46);1-4,9,12,17,19,21-23,30-31H,5-8,10-11,13-16,18H2,(H,37,41)(H,42,43);2*1-4,9-11,14,17-19,21-23H,5-8,12-13,15-16H2,(H,36,40)(H,41,42)/t21?,23-,24+,25-,26-,27?;21?,23?,24-,25-,26?;19?,21-,22-,23?,30-,31+;2*19?,21-,22-,23?/m00000/s1
InChIKeyHCVGPHKHYQTJDQ-FWOUHCNYSA-N
MW3361.79 g/mol
LogP28.41
Rot. Bonds46

About 4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 158441177) has the molecular formula C169H183Cl7F3N19O30S3 and a molecular weight of 3361.79 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID158441177
Molecular FormulaC169H183Cl7F3N19O30S3
Molecular Weight3361.79 g/mol
Exact Mass3356.03
IUPAC Name4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCC(=O)NC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C1.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4C[C@H]5COC[C@H]5C4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](N3C[C@@H]4OCO[C@@H]4C3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12.O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](n3ccnc3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](n3ccnc3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C36H42ClFN4O6.C35H40ClFN4O6S.C34H37Cl2N3O8.C32H32Cl2N4O5S.C32H32ClFN4O5S/c1-40-17-29(28-4-2-3-5-33(28)40)35(44)39-32-13-31(38)22(10-30(32)37)11-34(43)42-16-25(41-14-23-18-47-19-24(23)15-41)12-26(42)20-48-27-8-6-21(7-9-27)36(45)46;1-20(42)38-23-10-11-40(16-23)24-14-25(18-47-26-8-6-21(7-9-26)35(45)46)41(17-24)33(43)13-22-12-29(36)31(15-30(22)37)39-34(44)28-19-48-32-5-3-2-4-27(28)32;35-26-12-28(37-33(41)25-17-45-29-4-2-1-3-24(25)29)27(36)9-20(26)10-32(40)39-13-21(38-14-30-31(15-38)47-18-46-30)11-22(39)16-44-23-7-5-19(6-8-23)34(42)43;33-26-14-28(36-31(40)25-17-44-29-4-2-1-3-24(25)29)27(34)11-20(26)12-30(39)38-15-21(37-10-9-35-18-37)13-22(38)16-43-23-7-5-19(6-8-23)32(41)42;33-26-11-20(27(34)14-28(26)36-31(40)25-17-44-29-4-2-1-3-24(25)29)12-30(39)38-15-21(37-10-9-35-18-37)13-22(38)16-43-23-7-5-19(6-8-23)32(41)42/h2-5,10,13,17,21,23-27H,6-9,11-12,14-16,18-20H2,1H3,(H,39,44)(H,45,46);2-5,12,15,19,21,23-26H,6-11,13-14,16-18H2,1H3,(H,38,42)(H,39,44)(H,45,46);1-4,9,12,17,19,21-23,30-31H,5-8,10-11,13-16,18H2,(H,37,41)(H,42,43);2*1-4,9-11,14,17-19,21-23H,5-8,12-13,15-16H2,(H,36,40)(H,41,42)/t21?,23-,24+,25-,26-,27?;21?,23?,24-,25-,26?;19?,21-,22-,23?,30-,31+;2*19?,21-,22-,23?/m00000/s1
InChIKeyHCVGPHKHYQTJDQ-FWOUHCNYSA-N
XLogP28.41
TPSA599.92 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds46
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003361.79
LogP ≤ 528.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Analyze 4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-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)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 158441177) is 4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CC(=O)NC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C1.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4C[C@H]5COC[C@H]5C4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](N3C[C@@H]4OCO[C@@H]4C3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1coc2ccccc12.O=C(Nc1cc(Cl)c(CC(=O)N2C[C@@H](n3ccnc3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](n3ccnc3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.
What is the InChIKey of 4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is HCVGPHKHYQTJDQ-FWOUHCNYSA-N. The full InChI is InChI=1S/C36H42ClFN4O6.C35H40ClFN4O6S.C34H37Cl2N3O8.C32H32Cl2N4O5S.C32H32ClFN4O5S/c1-40-17-29(28-4-2-3-5-33(28)40)35(44)39-32-13-31(38)22(10-30(32)37)11-34(43)42-16-25(41-14-23-18-47-19-24(23)15-41)12-26(42)20-48-27-8-6-21(7-9-27)36(45)46;1-20(42)38-23-10-11-40(16-23)24-14-25(18-47-26-8-6-21(7-9-26)35(45)46)41(17-24)33(43)13-22-12-29(36)31(15-30(22)37)39-34(44)28-19-48-32-5-3-2-4-27(28)32;35-26-12-28(37-33(41)25-17-45-29-4-2-1-3-24(25)29)27(36)9-20(26)10-32(40)39-13-21(38-14-30-31(15-38)47-18-46-30)11-22(39)16-44-23-7-5-19(6-8-23)34(42)43;33-26-14-28(36-31(40)25-17-44-29-4-2-1-3-24(25)29)27(34)11-20(26)12-30(39)38-15-21(37-10-9-35-18-37)13-22(38)16-43-23-7-5-19(6-8-23)32(41)42;33-26-11-20(27(34)14-28(26)36-31(40)25-17-44-29-4-2-1-3-24(25)29)12-30(39)38-15-21(37-10-9-35-18-37)13-22(38)16-43-23-7-5-19(6-8-23)32(41)42/h2-5,10,13,17,21,23-27H,6-9,11-12,14-16,18-20H2,1H3,(H,39,44)(H,45,46);2-5,12,15,19,21,23-26H,6-11,13-14,16-18H2,1H3,(H,38,42)(H,39,44)(H,45,46);1-4,9,12,17,19,21-23,30-31H,5-8,10-11,13-16,18H2,(H,37,41)(H,42,43);2*1-4,9-11,14,17-19,21-23H,5-8,12-13,15-16H2,(H,36,40)(H,41,42)/t21?,23-,24+,25-,26-,27?;21?,23?,24-,25-,26?;19?,21-,22-,23?,30-,31+;2*19?,21-,22-,23?/m00000/s1.
What are the key properties of 4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 3361.79 g/mol, XLogP of 28.41, 46 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-[(3aR,6aS)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(3-acetamidopyrrolidin-1-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-imidazol-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158441177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).