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

C193H173Cl8F8N25O32S9 — CID 160965622

IUPAC3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.COc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3CCC[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3CCC[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)c3coc4ccccc34)cc2F)s1.O=C(O)CCc1cnc([C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1
InChIInChI=1S/C29H28Cl2N4O5S.C28H26Cl2N4O4S.C28H26ClFN4O4S.C28H25ClFN3O5S2.C27H22ClF2N3O5S.C27H22ClF2N3O4S2.C26H24F2N4O5S/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)35-14-17(40-2)11-25(35)29-32-13-18(41-29)7-8-27(37)38;1-33-15-19(18-5-2-3-6-23(18)33)27(38)32-22-13-20(29)16(11-21(22)30)12-25(35)34-10-4-7-24(34)28-31-14-17(39-28)8-9-26(36)37;1-33-15-19(18-5-2-3-6-23(18)33)27(38)32-22-13-21(30)16(11-20(22)29)12-25(35)34-10-4-7-24(34)28-31-14-17(39-28)8-9-26(36)37;1-38-16-10-23(28-31-12-17(40-28)6-7-26(35)36)33(13-16)25(34)9-15-8-20(29)22(11-21(15)30)32-27(37)19-14-39-24-5-3-2-4-18(19)24;2*28-19-7-14(20(30)10-21(19)32-26(37)18-13-38-23-4-2-1-3-17(18)23)8-24(34)33-12-15(29)9-22(33)27-31-11-16(39-27)5-6-25(35)36;1-36-20-5-3-2-4-17(20)30-26-31-18-8-6-14(23(28)24(18)37-26)10-21(33)32-13-15(27)11-19(32)25-29-12-16(38-25)7-9-22(34)35/h3-6,9,12-13,15,17,25H,7-8,10-11,14H2,1-2H3,(H,33,39)(H,37,38);2*2-3,5-6,11,13-15,24H,4,7-10,12H2,1H3,(H,32,38)(H,36,37);2-5,8,11-12,14,16,23H,6-7,9-10,13H2,1H3,(H,32,37)(H,35,36);2*1-4,7,10-11,13,15,22H,5-6,8-9,12H2,(H,32,37)(H,35,36);2-6,8,12,15,19H,7,9-11,13H2,1H3,(H,30,31)(H,34,35)/t17-,25-;2*24-;16-,23-;2*15-,22-;15-,19-/m0000000/s1
InChIKeySXOTYHZKGZZNGU-PMOKKFLESA-N
MW4078.86 g/mol
LogP40.54
Rot. Bonds59

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

3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 160965622) has the molecular formula C193H173Cl8F8N25O32S9 and a molecular weight of 4078.86 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID160965622
Molecular FormulaC193H173Cl8F8N25O32S9
Molecular Weight4078.86 g/mol
Exact Mass4071.75
IUPAC Name3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid
SMILESCO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.COc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3CCC[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3CCC[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)c3coc4ccccc34)cc2F)s1.O=C(O)CCc1cnc([C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1
InChIInChI=1S/C29H28Cl2N4O5S.C28H26Cl2N4O4S.C28H26ClFN4O4S.C28H25ClFN3O5S2.C27H22ClF2N3O5S.C27H22ClF2N3O4S2.C26H24F2N4O5S/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)35-14-17(40-2)11-25(35)29-32-13-18(41-29)7-8-27(37)38;1-33-15-19(18-5-2-3-6-23(18)33)27(38)32-22-13-20(29)16(11-21(22)30)12-25(35)34-10-4-7-24(34)28-31-14-17(39-28)8-9-26(36)37;1-33-15-19(18-5-2-3-6-23(18)33)27(38)32-22-13-21(30)16(11-20(22)29)12-25(35)34-10-4-7-24(34)28-31-14-17(39-28)8-9-26(36)37;1-38-16-10-23(28-31-12-17(40-28)6-7-26(35)36)33(13-16)25(34)9-15-8-20(29)22(11-21(15)30)32-27(37)19-14-39-24-5-3-2-4-18(19)24;2*28-19-7-14(20(30)10-21(19)32-26(37)18-13-38-23-4-2-1-3-17(18)23)8-24(34)33-12-15(29)9-22(33)27-31-11-16(39-27)5-6-25(35)36;1-36-20-5-3-2-4-17(20)30-26-31-18-8-6-14(23(28)24(18)37-26)10-21(33)32-13-15(27)11-19(32)25-29-12-16(38-25)7-9-22(34)35/h3-6,9,12-13,15,17,25H,7-8,10-11,14H2,1-2H3,(H,33,39)(H,37,38);2*2-3,5-6,11,13-15,24H,4,7-10,12H2,1H3,(H,32,38)(H,36,37);2-5,8,11-12,14,16,23H,6-7,9-10,13H2,1H3,(H,32,37)(H,35,36);2*1-4,7,10-11,13,15,22H,5-6,8-9,12H2,(H,32,37)(H,35,36);2-6,8,12,15,19H,7,9-11,13H2,1H3,(H,30,31)(H,34,35)/t17-,25-;2*24-;16-,23-;2*15-,22-;15-,19-/m0000000/s1
InChIKeySXOTYHZKGZZNGU-PMOKKFLESA-N
XLogP40.54
TPSA761.78 Ų
H-Bond Donors14
H-Bond Acceptors46
Rotatable Bonds59
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004078.86
LogP ≤ 540.54
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1046

Analyze 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]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-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid (CID 160965622) is 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1.CO[C@H]1C[C@@H](c2ncc(CCC(=O)O)s2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)C1.COc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3c3ncc(CCC(=O)O)s3)c(F)c2o1.Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3CCC[C@H]3c3ncc(CCC(=O)O)s3)cc2Cl)c2ccccc21.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3CCC[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)c3coc4ccccc34)cc2F)s1.O=C(O)CCc1cnc([C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1.
What is the InChIKey of 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is SXOTYHZKGZZNGU-PMOKKFLESA-N. The full InChI is InChI=1S/C29H28Cl2N4O5S.C28H26Cl2N4O4S.C28H26ClFN4O4S.C28H25ClFN3O5S2.C27H22ClF2N3O5S.C27H22ClF2N3O4S2.C26H24F2N4O5S/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)35-14-17(40-2)11-25(35)29-32-13-18(41-29)7-8-27(37)38;1-33-15-19(18-5-2-3-6-23(18)33)27(38)32-22-13-20(29)16(11-21(22)30)12-25(35)34-10-4-7-24(34)28-31-14-17(39-28)8-9-26(36)37;1-33-15-19(18-5-2-3-6-23(18)33)27(38)32-22-13-21(30)16(11-20(22)29)12-25(35)34-10-4-7-24(34)28-31-14-17(39-28)8-9-26(36)37;1-38-16-10-23(28-31-12-17(40-28)6-7-26(35)36)33(13-16)25(34)9-15-8-20(29)22(11-21(15)30)32-27(37)19-14-39-24-5-3-2-4-18(19)24;2*28-19-7-14(20(30)10-21(19)32-26(37)18-13-38-23-4-2-1-3-17(18)23)8-24(34)33-12-15(29)9-22(33)27-31-11-16(39-27)5-6-25(35)36;1-36-20-5-3-2-4-17(20)30-26-31-18-8-6-14(23(28)24(18)37-26)10-21(33)32-13-15(27)11-19(32)25-29-12-16(38-25)7-9-22(34)35/h3-6,9,12-13,15,17,25H,7-8,10-11,14H2,1-2H3,(H,33,39)(H,37,38);2*2-3,5-6,11,13-15,24H,4,7-10,12H2,1H3,(H,32,38)(H,36,37);2-5,8,11-12,14,16,23H,6-7,9-10,13H2,1H3,(H,32,37)(H,35,36);2*1-4,7,10-11,13,15,22H,5-6,8-9,12H2,(H,32,37)(H,35,36);2-6,8,12,15,19H,7,9-11,13H2,1H3,(H,30,31)(H,34,35)/t17-,25-;2*24-;16-,23-;2*15-,22-;15-,19-/m0000000/s1.
What are the key properties of 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 4078.86 g/mol, XLogP of 40.54, 59 rotatable bonds, 14 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-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-fluoropyrrolidin-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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]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-methoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 160965622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).