3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid

C162H160Cl7F9N22O22S8 — CID 160864379

IUPAC3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3Cl)C2)C1.CCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.O=C(O)CCc1cnc([C@@H]2C[C@H](N3CCC(F)(F)CC3)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1
InChIInChI=1S/C33H33Cl2F2N5O4S.C33H33ClF3N5O4S.C32H32Cl2N4O5S2.C32H30ClF3N4O4S2.C32H32ClFN4O5S2/c1-40-18-23(22-4-2-3-5-27(22)40)31(46)39-26-15-24(34)19(12-25(26)35)13-29(43)42-17-20(41-10-8-33(36,37)9-11-41)14-28(42)32-38-16-21(47-32)6-7-30(44)45;1-40-18-23(22-4-2-3-5-27(22)40)31(46)39-26-15-25(35)19(12-24(26)34)13-29(43)42-17-20(41-10-8-33(36,37)9-11-41)14-28(42)32-38-16-21(47-32)6-7-30(44)45;1-2-43-20-15-37(16-20)19-11-27(32-35-13-21(45-32)7-8-30(40)41)38(14-19)29(39)10-18-9-25(34)26(12-24(18)33)36-31(42)23-17-44-28-6-4-3-5-22(23)28;33-23-11-18(24(34)14-25(23)38-30(44)22-17-45-27-4-2-1-3-21(22)27)12-28(41)40-16-19(39-9-7-32(35,36)8-10-39)13-26(40)31-37-15-20(46-31)5-6-29(42)43;1-2-43-20-15-37(16-20)19-11-27(32-35-13-21(45-32)7-8-30(40)41)38(14-19)29(39)10-18-9-24(33)26(12-25(18)34)36-31(42)23-17-44-28-6-4-3-5-22(23)28/h2*2-5,12,15-16,18,20,28H,6-11,13-14,17H2,1H3,(H,39,46)(H,44,45);3-6,9,12-13,17,19-20,27H,2,7-8,10-11,14-16H2,1H3,(H,36,42)(H,40,41);1-4,11,14-15,17,19,26H,5-10,12-13,16H2,(H,38,44)(H,42,43);3-6,9,12-13,17,19-20,27H,2,7-8,10-11,14-16H2,1H3,(H,36,42)(H,40,41)/t2*20-,28-;19-,27-;19-,26-;19-,27-/m00000/s1
InChIKeySKXJECDGXOUVCZ-LEKGPGNDSA-N
MW3442.88 g/mol
LogP32.74
Rot. Bonds49

About 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 160864379) has the molecular formula C162H160Cl7F9N22O22S8 and a molecular weight of 3442.88 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID160864379
Molecular FormulaC162H160Cl7F9N22O22S8
Molecular Weight3442.88 g/mol
Exact Mass3436.75
IUPAC Name3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3Cl)C2)C1.CCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.O=C(O)CCc1cnc([C@@H]2C[C@H](N3CCC(F)(F)CC3)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1
InChIInChI=1S/C33H33Cl2F2N5O4S.C33H33ClF3N5O4S.C32H32Cl2N4O5S2.C32H30ClF3N4O4S2.C32H32ClFN4O5S2/c1-40-18-23(22-4-2-3-5-27(22)40)31(46)39-26-15-24(34)19(12-25(26)35)13-29(43)42-17-20(41-10-8-33(36,37)9-11-41)14-28(42)32-38-16-21(47-32)6-7-30(44)45;1-40-18-23(22-4-2-3-5-27(22)40)31(46)39-26-15-25(35)19(12-24(26)34)13-29(43)42-17-20(41-10-8-33(36,37)9-11-41)14-28(42)32-38-16-21(47-32)6-7-30(44)45;1-2-43-20-15-37(16-20)19-11-27(32-35-13-21(45-32)7-8-30(40)41)38(14-19)29(39)10-18-9-25(34)26(12-24(18)33)36-31(42)23-17-44-28-6-4-3-5-22(23)28;33-23-11-18(24(34)14-25(23)38-30(44)22-17-45-27-4-2-1-3-21(22)27)12-28(41)40-16-19(39-9-7-32(35,36)8-10-39)13-26(40)31-37-15-20(46-31)5-6-29(42)43;1-2-43-20-15-37(16-20)19-11-27(32-35-13-21(45-32)7-8-30(40)41)38(14-19)29(39)10-18-9-24(33)26(12-25(18)34)36-31(42)23-17-44-28-6-4-3-5-22(23)28/h2*2-5,12,15-16,18,20,28H,6-11,13-14,17H2,1H3,(H,39,46)(H,44,45);3-6,9,12-13,17,19-20,27H,2,7-8,10-11,14-16H2,1H3,(H,36,42)(H,40,41);1-4,11,14-15,17,19,26H,5-10,12-13,16H2,(H,38,44)(H,42,43);3-6,9,12-13,17,19-20,27H,2,7-8,10-11,14-16H2,1H3,(H,36,42)(H,40,41)/t2*20-,28-;19-,27-;19-,26-;19-,27-/m00000/s1
InChIKeySKXJECDGXOUVCZ-LEKGPGNDSA-N
XLogP32.74
TPSA542.52 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds49
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003442.88
LogP ≤ 532.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Analyze 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)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-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 160864379) is 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3Cl)C2)C1.CCOC1CN([C@H]2C[C@@H](c3ncc(CCC(=O)O)s3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)C1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.O=C(O)CCc1cnc([C@@H]2C[C@H](N3CCC(F)(F)CC3)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1.
What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is SKXJECDGXOUVCZ-LEKGPGNDSA-N. The full InChI is InChI=1S/C33H33Cl2F2N5O4S.C33H33ClF3N5O4S.C32H32Cl2N4O5S2.C32H30ClF3N4O4S2.C32H32ClFN4O5S2/c1-40-18-23(22-4-2-3-5-27(22)40)31(46)39-26-15-24(34)19(12-25(26)35)13-29(43)42-17-20(41-10-8-33(36,37)9-11-41)14-28(42)32-38-16-21(47-32)6-7-30(44)45;1-40-18-23(22-4-2-3-5-27(22)40)31(46)39-26-15-25(35)19(12-24(26)34)13-29(43)42-17-20(41-10-8-33(36,37)9-11-41)14-28(42)32-38-16-21(47-32)6-7-30(44)45;1-2-43-20-15-37(16-20)19-11-27(32-35-13-21(45-32)7-8-30(40)41)38(14-19)29(39)10-18-9-25(34)26(12-24(18)33)36-31(42)23-17-44-28-6-4-3-5-22(23)28;33-23-11-18(24(34)14-25(23)38-30(44)22-17-45-27-4-2-1-3-21(22)27)12-28(41)40-16-19(39-9-7-32(35,36)8-10-39)13-26(40)31-37-15-20(46-31)5-6-29(42)43;1-2-43-20-15-37(16-20)19-11-27(32-35-13-21(45-32)7-8-30(40)41)38(14-19)29(39)10-18-9-24(33)26(12-25(18)34)36-31(42)23-17-44-28-6-4-3-5-22(23)28/h2*2-5,12,15-16,18,20,28H,6-11,13-14,17H2,1H3,(H,39,46)(H,44,45);3-6,9,12-13,17,19-20,27H,2,7-8,10-11,14-16H2,1H3,(H,36,42)(H,40,41);1-4,11,14-15,17,19,26H,5-10,12-13,16H2,(H,38,44)(H,42,43);3-6,9,12-13,17,19-20,27H,2,7-8,10-11,14-16H2,1H3,(H,36,42)(H,40,41)/t2*20-,28-;19-,27-;19-,26-;19-,27-/m00000/s1.
What are the key properties of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 3442.88 g/mol, XLogP of 32.74, 49 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-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-ethoxyazetidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(3-ethoxyazetidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 160864379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).