3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C208H205Cl7F6N26O34S8 — CID 162036060

IUPAC3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCOC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1Cl.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2coc3ccccc23)cc1F.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2csc3ccccc23)cc1F.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3[C@H](c4ncc(CCC(=O)O)s4)C[C@@H]4CCCC[C@@H]43)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3[C@H](c4ncc(CCC(=O)O)s4)C[C@@H]4CCCC[C@@H]43)cc2Cl)c2ccccc21
InChIInChI=1S/C32H32Cl2N4O4S.C32H32ClFN4O4S.C30H30Cl2N4O5S.C29H27ClFN3O6S.C29H27ClFN3O5S2.C28H28F2N4O5S.C28H29FN4O5S/c1-37-17-22(21-7-3-5-9-27(21)37)31(42)36-25-15-23(33)19(12-24(25)34)14-29(39)38-26-8-4-2-6-18(26)13-28(38)32-35-16-20(43-32)10-11-30(40)41;1-37-17-22(21-7-3-5-9-27(21)37)31(42)36-25-15-24(34)19(12-23(25)33)14-29(39)38-26-8-4-2-6-18(26)13-28(38)32-35-16-20(43-32)10-11-30(40)41;1-35-15-21(20-5-3-4-6-25(20)35)29(40)34-24-13-22(31)17(11-23(24)32)12-27(37)36-18(16-41-2)7-9-26(36)30-33-14-19(42-30)8-10-28(38)39;2*1-39-14-17-6-8-24(29-32-13-18(41-29)7-9-27(36)37)34(17)26(35)11-16-10-21(30)23(12-22(16)31)33-28(38)20-15-40-25-5-3-2-4-19(20)25;1-15-3-5-17(29)12-21(15)33-28-32-20-8-4-16(25(30)26(20)39-28)11-23(35)34-18(14-38-2)6-9-22(34)27-31-13-19(40-27)7-10-24(36)37;1-16-3-5-18(29)13-22(16)32-28-31-21-8-4-17(11-24(21)38-28)12-25(34)33-19(15-37-2)6-9-23(33)27-30-14-20(39-27)7-10-26(35)36/h2*3,5,7,9,12,15-18,26,28H,2,4,6,8,10-11,13-14H2,1H3,(H,36,42)(H,40,41);3-6,11,13-15,18,26H,7-10,12,16H2,1-2H3,(H,34,40)(H,38,39);2*2-5,10,12-13,15,17,24H,6-9,11,14H2,1H3,(H,33,38)(H,36,37);3-5,8,12-13,18,22H,6-7,9-11,14H2,1-2H3,(H,32,33)(H,36,37);3-5,8,11,13-14,19,23H,6-7,9-10,12,15H2,1-2H3,(H,31,32)(H,35,36)/t2*18-,26-,28-;18-,26-;2*17-,24-;18-,22-;19-,23-/m0000000/s1
InChIKeyYWQSVGNBCIFHSP-ZASXMSANSA-N
MW4231.77 g/mol
LogP43.37
Rot. Bonds66

About 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 162036060) has the molecular formula C208H205Cl7F6N26O34S8 and a molecular weight of 4231.77 g/mol. Its IUPAC name is 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID162036060
Molecular FormulaC208H205Cl7F6N26O34S8
Molecular Weight4231.77 g/mol
Exact Mass4225.06
IUPAC Name3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCOC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1Cl.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2coc3ccccc23)cc1F.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2csc3ccccc23)cc1F.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3[C@H](c4ncc(CCC(=O)O)s4)C[C@@H]4CCCC[C@@H]43)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3[C@H](c4ncc(CCC(=O)O)s4)C[C@@H]4CCCC[C@@H]43)cc2Cl)c2ccccc21
InChIInChI=1S/C32H32Cl2N4O4S.C32H32ClFN4O4S.C30H30Cl2N4O5S.C29H27ClFN3O6S.C29H27ClFN3O5S2.C28H28F2N4O5S.C28H29FN4O5S/c1-37-17-22(21-7-3-5-9-27(21)37)31(42)36-25-15-23(33)19(12-24(25)34)14-29(39)38-26-8-4-2-6-18(26)13-28(38)32-35-16-20(43-32)10-11-30(40)41;1-37-17-22(21-7-3-5-9-27(21)37)31(42)36-25-15-24(34)19(12-23(25)33)14-29(39)38-26-8-4-2-6-18(26)13-28(38)32-35-16-20(43-32)10-11-30(40)41;1-35-15-21(20-5-3-4-6-25(20)35)29(40)34-24-13-22(31)17(11-23(24)32)12-27(37)36-18(16-41-2)7-9-26(36)30-33-14-19(42-30)8-10-28(38)39;2*1-39-14-17-6-8-24(29-32-13-18(41-29)7-9-27(36)37)34(17)26(35)11-16-10-21(30)23(12-22(16)31)33-28(38)20-15-40-25-5-3-2-4-19(20)25;1-15-3-5-17(29)12-21(15)33-28-32-20-8-4-16(25(30)26(20)39-28)11-23(35)34-18(14-38-2)6-9-22(34)27-31-13-19(40-27)7-10-24(36)37;1-16-3-5-18(29)13-22(16)32-28-31-21-8-4-17(11-24(21)38-28)12-25(34)33-19(15-37-2)6-9-23(33)27-30-14-20(39-27)7-10-26(35)36/h2*3,5,7,9,12,15-18,26,28H,2,4,6,8,10-11,13-14H2,1H3,(H,36,42)(H,40,41);3-6,11,13-15,18,26H,7-10,12,16H2,1-2H3,(H,34,40)(H,38,39);2*2-5,10,12-13,15,17,24H,6-9,11,14H2,1H3,(H,33,38)(H,36,37);3-5,8,12-13,18,22H,6-7,9-11,14H2,1-2H3,(H,32,33)(H,36,37);3-5,8,11,13-14,19,23H,6-7,9-10,12,15H2,1-2H3,(H,31,32)(H,35,36)/t2*18-,26-,28-;18-,26-;2*17-,24-;18-,22-;19-,23-/m0000000/s1
InChIKeyYWQSVGNBCIFHSP-ZASXMSANSA-N
XLogP43.37
TPSA789.20 Ų
H-Bond Donors14
H-Bond Acceptors49
Rotatable Bonds66
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004231.77
LogP ≤ 543.37
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1049

Analyze 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid with MolForge

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What is the IUPAC name of 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 162036060) is 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1Cl.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2coc3ccccc23)cc1F.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1cc(Cl)c(NC(=O)c2csc3ccccc23)cc1F.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1.COC[C@@H]1CC[C@@H](c2ncc(CCC(=O)O)s2)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3[C@H](c4ncc(CCC(=O)O)s4)C[C@@H]4CCCC[C@@H]43)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3[C@H](c4ncc(CCC(=O)O)s4)C[C@@H]4CCCC[C@@H]43)cc2Cl)c2ccccc21.
What is the InChIKey of 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is YWQSVGNBCIFHSP-ZASXMSANSA-N. The full InChI is InChI=1S/C32H32Cl2N4O4S.C32H32ClFN4O4S.C30H30Cl2N4O5S.C29H27ClFN3O6S.C29H27ClFN3O5S2.C28H28F2N4O5S.C28H29FN4O5S/c1-37-17-22(21-7-3-5-9-27(21)37)31(42)36-25-15-23(33)19(12-24(25)34)14-29(39)38-26-8-4-2-6-18(26)13-28(38)32-35-16-20(43-32)10-11-30(40)41;1-37-17-22(21-7-3-5-9-27(21)37)31(42)36-25-15-24(34)19(12-23(25)33)14-29(39)38-26-8-4-2-6-18(26)13-28(38)32-35-16-20(43-32)10-11-30(40)41;1-35-15-21(20-5-3-4-6-25(20)35)29(40)34-24-13-22(31)17(11-23(24)32)12-27(37)36-18(16-41-2)7-9-26(36)30-33-14-19(42-30)8-10-28(38)39;2*1-39-14-17-6-8-24(29-32-13-18(41-29)7-9-27(36)37)34(17)26(35)11-16-10-21(30)23(12-22(16)31)33-28(38)20-15-40-25-5-3-2-4-19(20)25;1-15-3-5-17(29)12-21(15)33-28-32-20-8-4-16(25(30)26(20)39-28)11-23(35)34-18(14-38-2)6-9-22(34)27-31-13-19(40-27)7-10-24(36)37;1-16-3-5-18(29)13-22(16)32-28-31-21-8-4-17(11-24(21)38-28)12-25(34)33-19(15-37-2)6-9-23(33)27-30-14-20(39-27)7-10-26(35)36/h2*3,5,7,9,12,15-18,26,28H,2,4,6,8,10-11,13-14H2,1H3,(H,36,42)(H,40,41);3-6,11,13-15,18,26H,7-10,12,16H2,1-2H3,(H,34,40)(H,38,39);2*2-5,10,12-13,15,17,24H,6-9,11,14H2,1H3,(H,33,38)(H,36,37);3-5,8,12-13,18,22H,6-7,9-11,14H2,1-2H3,(H,32,33)(H,36,37);3-5,8,11,13-14,19,23H,6-7,9-10,12,15H2,1-2H3,(H,31,32)(H,35,36)/t2*18-,26-,28-;18-,26-;2*17-,24-;18-,22-;19-,23-/m0000000/s1.
What are the key properties of 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 4231.77 g/mol, XLogP of 43.37, 66 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3aS,7aS)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3aS,7aS)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,5S)-1-[2-[2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 162036060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).