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

C156H155Cl5F5N21O23S7 — CID 161387756

IUPAC3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C1.COC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)C1.COC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C1.Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](c4ncc(CCC(=O)O)s4)C[C@@H]4CCCC[C@@H]43)c(F)c2o1.O=C(O)CCc1cnc([C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1
InChIInChI=1S/C32H33Cl2N5O5S.C32H33ClFN5O5S.C31H30ClFN4O5S2.C31H29ClFN3O4S2.C30H30F2N4O4S/c1-37-17-23(22-5-3-4-6-27(22)37)31(43)36-26-12-24(33)18(9-25(26)34)10-29(40)39-14-19(38-15-20(16-38)44-2)11-28(39)32-35-13-21(45-32)7-8-30(41)42;1-37-17-23(22-5-3-4-6-27(22)37)31(43)36-26-12-25(34)18(9-24(26)33)10-29(40)39-14-19(38-15-20(16-38)44-2)11-28(39)32-35-13-21(45-32)7-8-30(41)42;1-42-19-14-36(15-19)18-10-26(31-34-12-20(44-31)6-7-29(39)40)37(13-18)28(38)9-17-8-23(32)25(11-24(17)33)35-30(41)22-16-43-27-5-3-2-4-21(22)27;32-22-11-18(23(33)14-24(22)35-30(40)21-16-41-27-8-4-2-6-20(21)27)13-28(37)36-25-7-3-1-5-17(25)12-26(36)31-34-15-19(42-31)9-10-29(38)39;1-16-6-8-19(31)14-22(16)35-30-34-21-10-7-18(27(32)28(21)40-30)13-25(37)36-23-5-3-2-4-17(23)12-24(36)29-33-15-20(41-29)9-11-26(38)39/h2*3-6,9,12-13,17,19-20,28H,7-8,10-11,14-16H2,1-2H3,(H,36,43)(H,41,42);2-5,8,11-12,16,18-19,26H,6-7,9-10,13-15H2,1H3,(H,35,41)(H,39,40);2,4,6,8,11,14-17,25-26H,1,3,5,7,9-10,12-13H2,(H,35,40)(H,38,39);6-8,10,14-15,17,23-24H,2-5,9,11-13H2,1H3,(H,34,35)(H,38,39)/t2*19-,28-;18-,26-;17-,25-,26-;17-,23-,24-/m00000/s1
InChIKeyVSORKGUCZZGQAC-CMEONALBSA-N
MW3188.80 g/mol
LogP30.17
Rot. Bonds46

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

3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 161387756) has the molecular formula C156H155Cl5F5N21O23S7 and a molecular weight of 3188.80 g/mol. Its IUPAC name is 3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID161387756
Molecular FormulaC156H155Cl5F5N21O23S7
Molecular Weight3188.80 g/mol
Exact Mass3183.80
IUPAC Name3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C1.COC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)C1.COC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C1.Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](c4ncc(CCC(=O)O)s4)C[C@@H]4CCCC[C@@H]43)c(F)c2o1.O=C(O)CCc1cnc([C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1
InChIInChI=1S/C32H33Cl2N5O5S.C32H33ClFN5O5S.C31H30ClFN4O5S2.C31H29ClFN3O4S2.C30H30F2N4O4S/c1-37-17-23(22-5-3-4-6-27(22)37)31(43)36-26-12-24(33)18(9-25(26)34)10-29(40)39-14-19(38-15-20(16-38)44-2)11-28(39)32-35-13-21(45-32)7-8-30(41)42;1-37-17-23(22-5-3-4-6-27(22)37)31(43)36-26-12-25(34)18(9-24(26)33)10-29(40)39-14-19(38-15-20(16-38)44-2)11-28(39)32-35-13-21(45-32)7-8-30(41)42;1-42-19-14-36(15-19)18-10-26(31-34-12-20(44-31)6-7-29(39)40)37(13-18)28(38)9-17-8-23(32)25(11-24(17)33)35-30(41)22-16-43-27-5-3-2-4-21(22)27;32-22-11-18(23(33)14-24(22)35-30(40)21-16-41-27-8-4-2-6-20(21)27)13-28(37)36-25-7-3-1-5-17(25)12-26(36)31-34-15-19(42-31)9-10-29(38)39;1-16-6-8-19(31)14-22(16)35-30-34-21-10-7-18(27(32)28(21)40-30)13-25(37)36-23-5-3-2-4-17(23)12-24(36)29-33-15-20(41-29)9-11-26(38)39/h2*3-6,9,12-13,17,19-20,28H,7-8,10-11,14-16H2,1-2H3,(H,36,43)(H,41,42);2-5,8,11-12,16,18-19,26H,6-7,9-10,13-15H2,1H3,(H,35,41)(H,39,40);2,4,6,8,11,14-17,25-26H,1,3,5,7,9-10,12-13H2,(H,35,40)(H,38,39);6-8,10,14-15,17,23-24H,2-5,9,11-13H2,1H3,(H,34,35)(H,38,39)/t2*19-,28-;18-,26-;17-,25-,26-;17-,23-,24-/m00000/s1
InChIKeyVSORKGUCZZGQAC-CMEONALBSA-N
XLogP30.17
TPSA554.23 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds46
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003188.80
LogP ≤ 530.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

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

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Related Compounds

CID 157875810
CID 157875810
CID 158293662
CID 158293662
1-(2-anilino-4-fluoro-1,3-benzoxazol-6-yl)-3-methylbutan-2-one;1-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1H-indole-3-carboxamide;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide;N-[5-fluoro-2-methoxy-4-(3-methyl-2-oxobutyl)phenyl]-1,2-benzothiazole-3-carboxamide
CID 158566313
1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindazole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one
CID 158589665
CID 158805567
CID 158805567
3-[2-[(2S,3S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[5-[(2S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]tetrazol-2-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-hydroxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4R)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 158806787
CID 158988302
CID 158988302
CID 159415102
CID 159415102
3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1,3-benzothiazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-2,5-dichlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
CID 160203252
1-[2-(2-chloroanilino)-4-fluoro-1,3-benzoxazol-6-yl]-3-methylbutan-2-one;1-[3-chloro-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-5-fluoro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;1-[3-chloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-3-methylbutan-2-one;N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-7-fluoro-1-methylindole-3-carboxamide;N-[2,5-dichloro-4-(3-methyl-2-oxobutyl)phenyl]-1-methylindazole-3-carboxamide;1-[7-fluoro-2-(4-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]-3-methylbutan-2-one
CID 160322378
3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1,3-benzoxazol-2-ylamino)-3-chlorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;bis(3-[2-[(2S,3S)-3-ethoxy-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid);bis(3-[2-[(2S,3S)-3-ethoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid)
CID 160751908
CID 160965622
CID 160965622

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 161387756) is 3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is COC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C1.COC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3F)C2)C1.COC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C1.Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](c4ncc(CCC(=O)O)s4)C[C@@H]4CCCC[C@@H]43)c(F)c2o1.O=C(O)CCc1cnc([C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1.
What is the InChIKey of 3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is VSORKGUCZZGQAC-CMEONALBSA-N. The full InChI is InChI=1S/C32H33Cl2N5O5S.C32H33ClFN5O5S.C31H30ClFN4O5S2.C31H29ClFN3O4S2.C30H30F2N4O4S/c1-37-17-23(22-5-3-4-6-27(22)37)31(43)36-26-12-24(33)18(9-25(26)34)10-29(40)39-14-19(38-15-20(16-38)44-2)11-28(39)32-35-13-21(45-32)7-8-30(41)42;1-37-17-23(22-5-3-4-6-27(22)37)31(43)36-26-12-25(34)18(9-24(26)33)10-29(40)39-14-19(38-15-20(16-38)44-2)11-28(39)32-35-13-21(45-32)7-8-30(41)42;1-42-19-14-36(15-19)18-10-26(31-34-12-20(44-31)6-7-29(39)40)37(13-18)28(38)9-17-8-23(32)25(11-24(17)33)35-30(41)22-16-43-27-5-3-2-4-21(22)27;32-22-11-18(23(33)14-24(22)35-30(40)21-16-41-27-8-4-2-6-20(21)27)13-28(37)36-25-7-3-1-5-17(25)12-26(36)31-34-15-19(42-31)9-10-29(38)39;1-16-6-8-19(31)14-22(16)35-30-34-21-10-7-18(27(32)28(21)40-30)13-25(37)36-23-5-3-2-4-17(23)12-24(36)29-33-15-20(41-29)9-11-26(38)39/h2*3-6,9,12-13,17,19-20,28H,7-8,10-11,14-16H2,1-2H3,(H,36,43)(H,41,42);2-5,8,11-12,16,18-19,26H,6-7,9-10,13-15H2,1H3,(H,35,41)(H,39,40);2,4,6,8,11,14-17,25-26H,1,3,5,7,9-10,12-13H2,(H,35,40)(H,38,39);6-8,10,14-15,17,23-24H,2-5,9,11-13H2,1H3,(H,34,35)(H,38,39)/t2*19-,28-;18-,26-;17-,25-,26-;17-,23-,24-/m00000/s1.
What are the key properties of 3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 3188.80 g/mol, XLogP of 30.17, 46 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3aS,7aS)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]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-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-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-(3-methoxyazetidin-1-yl)pyrrolidin-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-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(3-methoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 161387756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).