3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
C196H189Cl4F8N29O39S5 — CID 159415102
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3nn(C)c4ccccc34)cc2F)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2ccc3nc(-c4cn(C)c5ccccc45)oc3c2F)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)C1.COc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1.COc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1
InChIInChI=1S/C29H28Cl2N4O6.C29H28ClFN4O6.C29H27FN4O5S.C28H27ClFN5O5S.C27H26F2N4O6S.C27H26F2N4O5S.C27H27FN4O6S/c1-34-15-20(19-5-3-4-6-24(19)34)28(39)33-23-12-21(30)16(9-22(23)31)10-26(36)35-14-18(40-2)11-25(35)29-32-13-17(41-29)7-8-27(37)38;1-34-15-20(19-5-3-4-6-24(19)34)28(39)33-23-12-22(31)16(9-21(23)30)10-26(36)35-14-18(40-2)11-25(35)29-32-13-17(41-29)7-8-27(37)38;1-33-15-20(19-5-3-4-6-22(19)33)28-32-21-9-7-16(26(30)27(21)39-28)11-24(35)34-14-17(38-2)12-23(34)29-31-13-18(40-29)8-10-25(36)37;1-34-22-6-4-3-5-18(22)26(33-34)27(39)32-21-12-20(30)15(9-19(21)29)10-24(36)35-14-16(40-2)11-23(35)28-31-13-17(41-28)7-8-25(37)38;1-37-16-11-20(26-30-12-17(40-26)5-8-23(35)36)33(13-16)22(34)9-14-3-6-18-25(24(14)29)39-27(31-18)32-19-10-15(28)4-7-21(19)38-2;1-14-3-5-16(28)10-20(14)32-27-31-19-7-4-15(24(29)25(19)38-27)9-22(34)33-13-17(37-2)11-21(33)26-30-12-18(39-26)6-8-23(35)36;1-36-16-12-20(26-29-13-17(39-26)8-10-23(34)35)32(14-16)22(33)11-15-7-9-19-25(24(15)28)38-27(31-19)30-18-5-3-4-6-21(18)37-2/h2*3-6,9,12-13,15,18,25H,7-8,10-11,14H2,1-2H3,(H,33,39)(H,37,38);3-7,9,13,15,17,23H,8,10-12,14H2,1-2H3,(H,36,37);3-6,9,12-13,16,23H,7-8,10-11,14H2,1-2H3,(H,32,39)(H,37,38);3-4,6-7,10,12,16,20H,5,8-9,11,13H2,1-2H3,(H,31,32)(H,35,36);3-5,7,10,12,17,21H,6,8-9,11,13H2,1-2H3,(H,31,32)(H,35,36);3-7,9,13,16,20H,8,10-12,14H2,1-2H3,(H,30,31)(H,34,35)/t2*18-,25-;17-,23-;16-,23-;16-,20-;17-,21-;16-,20-/m0000000/s1
InChIKeyLPBHMCSRKUUKGS-TVKRUKCXSA-N
MW4028.96 g/mol
LogP34.54
Rot. Bonds64
About 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 159415102) has the molecular formula C196H189Cl4F8N29O39S5 and a molecular weight of 4028.96 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
Molecular Properties
| Compound Name | 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid |
|---|---|
| PubChem CID | 159415102 |
| Molecular Formula | C196H189Cl4F8N29O39S5 |
| Molecular Weight | 4028.96 g/mol |
| Exact Mass | 4024.09 |
| IUPAC Name | 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid |
| SMILES | CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3nn(C)c4ccccc34)cc2F)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2ccc3nc(-c4cn(C)c5ccccc45)oc3c2F)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)C1.COc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1.COc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1 |
| InChI | InChI=1S/C29H28Cl2N4O6.C29H28ClFN4O6.C29H27FN4O5S.C28H27ClFN5O5S.C27H26F2N4O6S.C27H26F2N4O5S.C27H27FN4O6S/c1-34-15-20(19-5-3-4-6-24(19)34)28(39)33-23-12-21(30)16(9-22(23)31)10-26(36)35-14-18(40-2)11-25(35)29-32-13-17(41-29)7-8-27(37)38;1-34-15-20(19-5-3-4-6-24(19)34)28(39)33-23-12-22(31)16(9-21(23)30)10-26(36)35-14-18(40-2)11-25(35)29-32-13-17(41-29)7-8-27(37)38;1-33-15-20(19-5-3-4-6-22(19)33)28-32-21-9-7-16(26(30)27(21)39-28)11-24(35)34-14-17(38-2)12-23(34)29-31-13-18(40-29)8-10-25(36)37;1-34-22-6-4-3-5-18(22)26(33-34)27(39)32-21-12-20(30)15(9-19(21)29)10-24(36)35-14-16(40-2)11-23(35)28-31-13-17(41-28)7-8-25(37)38;1-37-16-11-20(26-30-12-17(40-26)5-8-23(35)36)33(13-16)22(34)9-14-3-6-18-25(24(14)29)39-27(31-18)32-19-10-15(28)4-7-21(19)38-2;1-14-3-5-16(28)10-20(14)32-27-31-19-7-4-15(24(29)25(19)38-27)9-22(34)33-13-17(37-2)11-21(33)26-30-12-18(39-26)6-8-23(35)36;1-36-16-12-20(26-29-13-17(39-26)8-10-23(34)35)32(14-16)22(33)11-15-7-9-19-25(24(15)28)38-27(31-19)30-18-5-3-4-6-21(18)37-2/h2*3-6,9,12-13,15,18,25H,7-8,10-11,14H2,1-2H3,(H,33,39)(H,37,38);3-7,9,13,15,17,23H,8,10-12,14H2,1-2H3,(H,36,37);3-6,9,12-13,16,23H,7-8,10-11,14H2,1-2H3,(H,32,39)(H,37,38);3-4,6-7,10,12,16,20H,5,8-9,11,13H2,1-2H3,(H,31,32)(H,35,36);3-5,7,10,12,17,21H,6,8-9,11,13H2,1-2H3,(H,31,32)(H,35,36);3-7,9,13,16,20H,8,10-12,14H2,1-2H3,(H,30,31)(H,34,35)/t2*18-,25-;17-,23-;16-,23-;16-,20-;17-,21-;16-,20-/m0000000/s1 |
| InChIKey | LPBHMCSRKUUKGS-TVKRUKCXSA-N |
| XLogP | 34.54 |
| TPSA | 862.97 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 56 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 281 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4028.96 |
| LogP ≤ 5 | 34.54 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 56 |
Frequently Asked Questions
What is the IUPAC name of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 159415102) is 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)o2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3nn(C)c4ccccc34)cc2F)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2ccc3nc(-c4cn(C)c5ccccc45)oc3c2F)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2ccc3nc(Nc4cc(F)ccc4C)oc3c2F)C1.COc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1.COc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](OC)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1.
What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is LPBHMCSRKUUKGS-TVKRUKCXSA-N. The full InChI is InChI=1S/C29H28Cl2N4O6.C29H28ClFN4O6.C29H27FN4O5S.C28H27ClFN5O5S.C27H26F2N4O6S.C27H26F2N4O5S.C27H27FN4O6S/c1-34-15-20(19-5-3-4-6-24(19)34)28(39)33-23-12-21(30)16(9-22(23)31)10-26(36)35-14-18(40-2)11-25(35)29-32-13-17(41-29)7-8-27(37)38;1-34-15-20(19-5-3-4-6-24(19)34)28(39)33-23-12-22(31)16(9-21(23)30)10-26(36)35-14-18(40-2)11-25(35)29-32-13-17(41-29)7-8-27(37)38;1-33-15-20(19-5-3-4-6-22(19)33)28-32-21-9-7-16(26(30)27(21)39-28)11-24(35)34-14-17(38-2)12-23(34)29-31-13-18(40-29)8-10-25(36)37;1-34-22-6-4-3-5-18(22)26(33-34)27(39)32-21-12-20(30)15(9-19(21)29)10-24(36)35-14-16(40-2)11-23(35)28-31-13-17(41-28)7-8-25(37)38;1-37-16-11-20(26-30-12-17(40-26)5-8-23(35)36)33(13-16)22(34)9-14-3-6-18-25(24(14)29)39-27(31-18)32-19-10-15(28)4-7-21(19)38-2;1-14-3-5-16(28)10-20(14)32-27-31-19-7-4-15(24(29)25(19)38-27)9-22(34)33-13-17(37-2)11-21(33)26-30-12-18(39-26)6-8-23(35)36;1-36-16-12-20(26-29-13-17(39-26)8-10-23(34)35)32(14-16)22(33)11-15-7-9-19-25(24(15)28)38-27(31-19)30-18-5-3-4-6-21(18)37-2/h2*3-6,9,12-13,15,18,25H,7-8,10-11,14H2,1-2H3,(H,33,39)(H,37,38);3-7,9,13,15,17,23H,8,10-12,14H2,1-2H3,(H,36,37);3-6,9,12-13,16,23H,7-8,10-11,14H2,1-2H3,(H,32,39)(H,37,38);3-4,6-7,10,12,16,20H,5,8-9,11,13H2,1-2H3,(H,31,32)(H,35,36);3-5,7,10,12,17,21H,6,8-9,11,13H2,1-2H3,(H,31,32)(H,35,36);3-7,9,13,16,20H,8,10-12,14H2,1-2H3,(H,30,31)(H,34,35)/t2*18-,25-;17-,23-;16-,23-;16-,20-;17-,21-;16-,20-/m0000000/s1.
What are the key properties of 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 4028.96 g/mol, XLogP of 34.54, 64 rotatable bonds, 13 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindazole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-oxazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(5-fluoro-2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-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-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 159415102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 159415102 — identifiers, structure, computed properties (public domain)
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