3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C185H183Cl8F4N21O32S7 — CID 159781057

IUPAC3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1.CC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)C1.CC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)C1.CC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21
InChIInChI=1S/C32H32Cl2N4O5S.C32H32ClFN4O5S.C31H32ClFN4O5S.C30H29Cl2N3O6S.C30H29ClFN3O6S.C30H29ClFN3O5S2/c1-37-17-23(22-7-2-3-8-27(22)37)31(42)36-26-14-24(33)18(11-25(26)34)12-29(39)38-16-20(43-19-5-4-6-19)13-28(38)32-35-15-21(44-32)9-10-30(40)41;1-37-17-23(22-7-2-3-8-27(22)37)31(42)36-26-14-25(34)18(11-24(26)33)12-29(39)38-16-20(43-19-5-4-6-19)13-28(38)32-35-15-21(44-32)9-10-30(40)41;1-17(2)42-19-12-27(31-34-14-20(43-31)8-9-29(39)40)37(15-19)28(38)11-18-10-23(32)25(13-24(18)33)35-30(41)22-16-36(3)26-7-5-4-6-21(22)26;1-16(2)41-18-11-25(30-33-13-19(42-30)7-8-28(37)38)35(14-18)27(36)10-17-9-23(32)24(12-22(17)31)34-29(39)21-15-40-26-6-4-3-5-20(21)26;1-16(2)41-18-11-25(30-33-13-19(42-30)7-8-28(37)38)35(14-18)27(36)10-17-9-22(31)24(12-23(17)32)34-29(39)21-15-40-26-6-4-3-5-20(21)26;1-16(2)40-18-11-25(30-33-13-19(42-30)7-8-28(37)38)35(14-18)27(36)10-17-9-22(31)24(12-23(17)32)34-29(39)21-15-41-26-6-4-3-5-20(21)26/h2*2-3,7-8,11,14-15,17,19-20,28H,4-6,9-10,12-13,16H2,1H3,(H,36,42)(H,40,41);4-7,10,13-14,16-17,19,27H,8-9,11-12,15H2,1-3H3,(H,35,41)(H,39,40);3*3-6,9,12-13,15-16,18,25H,7-8,10-11,14H2,1-2H3,(H,34,39)(H,37,38)/t2*20-,28-;19-,27-;3*18-,25-/m000000/s1
InChIKeyNHJDEOQBENWGPF-RPHTULAHSA-N
MW3796.70 g/mol
LogP38.59
Rot. Bonds60

About 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 159781057) has the molecular formula C185H183Cl8F4N21O32S7 and a molecular weight of 3796.70 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID159781057
Molecular FormulaC185H183Cl8F4N21O32S7
Molecular Weight3796.70 g/mol
Exact Mass3789.88
IUPAC Name3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1.CC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)C1.CC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)C1.CC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21
InChIInChI=1S/C32H32Cl2N4O5S.C32H32ClFN4O5S.C31H32ClFN4O5S.C30H29Cl2N3O6S.C30H29ClFN3O6S.C30H29ClFN3O5S2/c1-37-17-23(22-7-2-3-8-27(22)37)31(42)36-26-14-24(33)18(11-25(26)34)12-29(39)38-16-20(43-19-5-4-6-19)13-28(38)32-35-15-21(44-32)9-10-30(40)41;1-37-17-23(22-7-2-3-8-27(22)37)31(42)36-26-14-25(34)18(11-24(26)33)12-29(39)38-16-20(43-19-5-4-6-19)13-28(38)32-35-15-21(44-32)9-10-30(40)41;1-17(2)42-19-12-27(31-34-14-20(43-31)8-9-29(39)40)37(15-19)28(38)11-18-10-23(32)25(13-24(18)33)35-30(41)22-16-36(3)26-7-5-4-6-21(22)26;1-16(2)41-18-11-25(30-33-13-19(42-30)7-8-28(37)38)35(14-18)27(36)10-17-9-23(32)24(12-22(17)31)34-29(39)21-15-40-26-6-4-3-5-20(21)26;1-16(2)41-18-11-25(30-33-13-19(42-30)7-8-28(37)38)35(14-18)27(36)10-17-9-22(31)24(12-23(17)32)34-29(39)21-15-40-26-6-4-3-5-20(21)26;1-16(2)40-18-11-25(30-33-13-19(42-30)7-8-28(37)38)35(14-18)27(36)10-17-9-22(31)24(12-23(17)32)34-29(39)21-15-41-26-6-4-3-5-20(21)26/h2*2-3,7-8,11,14-15,17,19-20,28H,4-6,9-10,12-13,16H2,1H3,(H,36,42)(H,40,41);4-7,10,13-14,16-17,19,27H,8-9,11-12,15H2,1-3H3,(H,35,41)(H,39,40);3*3-6,9,12-13,15-16,18,25H,7-8,10-11,14H2,1-2H3,(H,34,39)(H,37,38)/t2*20-,28-;19-,27-;3*18-,25-/m000000/s1
InChIKeyNHJDEOQBENWGPF-RPHTULAHSA-N
XLogP38.59
TPSA694.05 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds60
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003796.70
LogP ≤ 538.59
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

Analyze 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 159781057) is 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1.CC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)C1.CC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)C1.CC(C)O[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](OC4CCC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.
What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is NHJDEOQBENWGPF-RPHTULAHSA-N. The full InChI is InChI=1S/C32H32Cl2N4O5S.C32H32ClFN4O5S.C31H32ClFN4O5S.C30H29Cl2N3O6S.C30H29ClFN3O6S.C30H29ClFN3O5S2/c1-37-17-23(22-7-2-3-8-27(22)37)31(42)36-26-14-24(33)18(11-25(26)34)12-29(39)38-16-20(43-19-5-4-6-19)13-28(38)32-35-15-21(44-32)9-10-30(40)41;1-37-17-23(22-7-2-3-8-27(22)37)31(42)36-26-14-25(34)18(11-24(26)33)12-29(39)38-16-20(43-19-5-4-6-19)13-28(38)32-35-15-21(44-32)9-10-30(40)41;1-17(2)42-19-12-27(31-34-14-20(43-31)8-9-29(39)40)37(15-19)28(38)11-18-10-23(32)25(13-24(18)33)35-30(41)22-16-36(3)26-7-5-4-6-21(22)26;1-16(2)41-18-11-25(30-33-13-19(42-30)7-8-28(37)38)35(14-18)27(36)10-17-9-23(32)24(12-22(17)31)34-29(39)21-15-40-26-6-4-3-5-20(21)26;1-16(2)41-18-11-25(30-33-13-19(42-30)7-8-28(37)38)35(14-18)27(36)10-17-9-22(31)24(12-23(17)32)34-29(39)21-15-40-26-6-4-3-5-20(21)26;1-16(2)40-18-11-25(30-33-13-19(42-30)7-8-28(37)38)35(14-18)27(36)10-17-9-22(31)24(12-23(17)32)34-29(39)21-15-41-26-6-4-3-5-20(21)26/h2*2-3,7-8,11,14-15,17,19-20,28H,4-6,9-10,12-13,16H2,1H3,(H,36,42)(H,40,41);4-7,10,13-14,16-17,19,27H,8-9,11-12,15H2,1-3H3,(H,35,41)(H,39,40);3*3-6,9,12-13,15-16,18,25H,7-8,10-11,14H2,1-2H3,(H,34,39)(H,37,38)/t2*20-,28-;19-,27-;3*18-,25-/m000000/s1.
What are the key properties of 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 3796.70 g/mol, XLogP of 38.59, 60 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-cyclobutyloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-propan-2-yloxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-cyclobutyloxy-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 159781057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).