3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid

C193H175Cl8F8N25O38S6 — CID 158988302

IUPAC3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid
SMILESCO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.COc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)o3)c(F)c2o1.COc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)o3)c(F)c2o1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.O=C(O)CCc1cnc([C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)s1
InChIInChI=1S/C28H25Cl2FN4O4S.C28H25Cl2N3O6S.C28H25ClF2N4O4S.C28H25ClFN3O6S.C27H22Cl2FN3O4S2.C27H26F2N4O7.C27H27FN4O7/c1-34-14-19(18-4-2-3-5-23(18)34)27(39)33-22-11-20(29)15(8-21(22)30)9-25(36)35-13-16(31)10-24(35)28-32-12-17(40-28)6-7-26(37)38;1-38-17-10-23(28-31-12-16(39-28)6-7-26(35)36)33(13-17)25(34)9-15-8-21(30)22(11-20(15)29)32-27(37)19-14-40-24-5-3-2-4-18(19)24;1-34-14-19(18-4-2-3-5-23(18)34)27(39)33-22-11-21(31)15(8-20(22)29)9-25(36)35-13-16(30)10-24(35)28-32-12-17(40-28)6-7-26(37)38;1-38-17-10-23(28-31-12-16(39-28)6-7-26(35)36)33(13-17)25(34)9-15-8-20(29)22(11-21(15)30)32-27(37)19-14-40-24-5-3-2-4-18(19)24;28-19-10-21(32-26(37)18-13-38-23-4-2-1-3-17(18)23)20(29)7-14(19)8-24(34)33-12-15(30)9-22(33)27-31-11-16(39-27)5-6-25(35)36;1-37-17-11-20(26-30-12-16(39-26)5-8-23(35)36)33(13-17)22(34)9-14-3-6-18-25(24(14)29)40-27(31-18)32-19-10-15(28)4-7-21(19)38-2;1-36-17-12-20(26-29-13-16(38-26)8-10-23(34)35)32(14-17)22(33)11-15-7-9-19-25(24(15)28)39-27(31-19)30-18-5-3-4-6-21(18)37-2/h2-5,8,11-12,14,16,24H,6-7,9-10,13H2,1H3,(H,33,39)(H,37,38);2-5,8,11-12,14,17,23H,6-7,9-10,13H2,1H3,(H,32,37)(H,35,36);2-5,8,11-12,14,16,24H,6-7,9-10,13H2,1H3,(H,33,39)(H,37,38);2-5,8,11-12,14,17,23H,6-7,9-10,13H2,1H3,(H,32,37)(H,35,36);1-4,7,10-11,13,15,22H,5-6,8-9,12H2,(H,32,37)(H,35,36);3-4,6-7,10,12,17,20H,5,8-9,11,13H2,1-2H3,(H,31,32)(H,35,36);3-7,9,13,17,20H,8,10-12,14H2,1-2H3,(H,30,31)(H,34,35)/t16-,24-;17-,23-;16-,24-;17-,23-;15-,22-;2*17-,20-/m0000000/s1
InChIKeyJPVRALUUGXMQKP-TWOWWJBXSA-N
MW4080.67 g/mol
LogP38.53
Rot. Bonds62

About 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid

3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid (PubChem CID 158988302) has the molecular formula C193H175Cl8F8N25O38S6 and a molecular weight of 4080.67 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid
PubChem CID158988302
Molecular FormulaC193H175Cl8F8N25O38S6
Molecular Weight4080.67 g/mol
Exact Mass4073.82
IUPAC Name3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid
SMILESCO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.COc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)o3)c(F)c2o1.COc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)o3)c(F)c2o1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.O=C(O)CCc1cnc([C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)s1
InChIInChI=1S/C28H25Cl2FN4O4S.C28H25Cl2N3O6S.C28H25ClF2N4O4S.C28H25ClFN3O6S.C27H22Cl2FN3O4S2.C27H26F2N4O7.C27H27FN4O7/c1-34-14-19(18-4-2-3-5-23(18)34)27(39)33-22-11-20(29)15(8-21(22)30)9-25(36)35-13-16(31)10-24(35)28-32-12-17(40-28)6-7-26(37)38;1-38-17-10-23(28-31-12-16(39-28)6-7-26(35)36)33(13-17)25(34)9-15-8-21(30)22(11-20(15)29)32-27(37)19-14-40-24-5-3-2-4-18(19)24;1-34-14-19(18-4-2-3-5-23(18)34)27(39)33-22-11-21(31)15(8-20(22)29)9-25(36)35-13-16(30)10-24(35)28-32-12-17(40-28)6-7-26(37)38;1-38-17-10-23(28-31-12-16(39-28)6-7-26(35)36)33(13-17)25(34)9-15-8-20(29)22(11-21(15)30)32-27(37)19-14-40-24-5-3-2-4-18(19)24;28-19-10-21(32-26(37)18-13-38-23-4-2-1-3-17(18)23)20(29)7-14(19)8-24(34)33-12-15(30)9-22(33)27-31-11-16(39-27)5-6-25(35)36;1-37-17-11-20(26-30-12-16(39-26)5-8-23(35)36)33(13-17)22(34)9-14-3-6-18-25(24(14)29)40-27(31-18)32-19-10-15(28)4-7-21(19)38-2;1-36-17-12-20(26-29-13-16(38-26)8-10-23(34)35)32(14-17)22(33)11-15-7-9-19-25(24(15)28)39-27(31-19)30-18-5-3-4-6-21(18)37-2/h2-5,8,11-12,14,16,24H,6-7,9-10,13H2,1H3,(H,33,39)(H,37,38);2-5,8,11-12,14,17,23H,6-7,9-10,13H2,1H3,(H,32,37)(H,35,36);2-5,8,11-12,14,16,24H,6-7,9-10,13H2,1H3,(H,33,39)(H,37,38);2-5,8,11-12,14,17,23H,6-7,9-10,13H2,1H3,(H,32,37)(H,35,36);1-4,7,10-11,13,15,22H,5-6,8-9,12H2,(H,32,37)(H,35,36);3-4,6-7,10,12,17,20H,5,8-9,11,13H2,1-2H3,(H,31,32)(H,35,36);3-7,9,13,17,20H,8,10-12,14H2,1-2H3,(H,30,31)(H,34,35)/t16-,24-;17-,23-;16-,24-;17-,23-;15-,22-;2*17-,20-/m0000000/s1
InChIKeyJPVRALUUGXMQKP-TWOWWJBXSA-N
XLogP38.53
TPSA832.92 Ų
H-Bond Donors14
H-Bond Acceptors50
Rotatable Bonds62
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004080.67
LogP ≤ 538.53
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1050

Analyze 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid (CID 158988302) is 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid is CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.COc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)o3)c(F)c2o1.COc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)o3)c(F)c2o1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.O=C(O)CCc1cnc([C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)s1.
What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is JPVRALUUGXMQKP-TWOWWJBXSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O4S.C28H25Cl2N3O6S.C28H25ClF2N4O4S.C28H25ClFN3O6S.C27H22Cl2FN3O4S2.C27H26F2N4O7.C27H27FN4O7/c1-34-14-19(18-4-2-3-5-23(18)34)27(39)33-22-11-20(29)15(8-21(22)30)9-25(36)35-13-16(31)10-24(35)28-32-12-17(40-28)6-7-26(37)38;1-38-17-10-23(28-31-12-16(39-28)6-7-26(35)36)33(13-17)25(34)9-15-8-21(30)22(11-20(15)29)32-27(37)19-14-40-24-5-3-2-4-18(19)24;1-34-14-19(18-4-2-3-5-23(18)34)27(39)33-22-11-21(31)15(8-20(22)29)9-25(36)35-13-16(30)10-24(35)28-32-12-17(40-28)6-7-26(37)38;1-38-17-10-23(28-31-12-16(39-28)6-7-26(35)36)33(13-17)25(34)9-15-8-20(29)22(11-21(15)30)32-27(37)19-14-40-24-5-3-2-4-18(19)24;28-19-10-21(32-26(37)18-13-38-23-4-2-1-3-17(18)23)20(29)7-14(19)8-24(34)33-12-15(30)9-22(33)27-31-11-16(39-27)5-6-25(35)36;1-37-17-11-20(26-30-12-16(39-26)5-8-23(35)36)33(13-17)22(34)9-14-3-6-18-25(24(14)29)40-27(31-18)32-19-10-15(28)4-7-21(19)38-2;1-36-17-12-20(26-29-13-16(38-26)8-10-23(34)35)32(14-17)22(33)11-15-7-9-19-25(24(15)28)39-27(31-19)30-18-5-3-4-6-21(18)37-2/h2-5,8,11-12,14,16,24H,6-7,9-10,13H2,1H3,(H,33,39)(H,37,38);2-5,8,11-12,14,17,23H,6-7,9-10,13H2,1H3,(H,32,37)(H,35,36);2-5,8,11-12,14,16,24H,6-7,9-10,13H2,1H3,(H,33,39)(H,37,38);2-5,8,11-12,14,17,23H,6-7,9-10,13H2,1H3,(H,32,37)(H,35,36);1-4,7,10-11,13,15,22H,5-6,8-9,12H2,(H,32,37)(H,35,36);3-4,6-7,10,12,17,20H,5,8-9,11,13H2,1-2H3,(H,31,32)(H,35,36);3-7,9,13,17,20H,8,10-12,14H2,1-2H3,(H,30,31)(H,34,35)/t16-,24-;17-,23-;16-,24-;17-,23-;15-,22-;2*17-,20-/m0000000/s1.
What are the key properties of 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid?
3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 4080.67 g/mol, XLogP of 38.53, 62 rotatable bonds, 14 hydrogen bond donors, and 50 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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 158988302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).