3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid

C205H195Cl10F4N23O43S4 — CID 158293662

IUPAC3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid
SMILESCCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)s1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)s1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)o1
InChIInChI=1S/C30H30Cl2N4O6.C30H30ClFN4O6.2C29H27Cl2N3O6S.C29H27ClFN3O7.2C29H27ClFN3O6S/c1-3-41-25-10-11-36(28(25)30-33-15-18(42-30)8-9-27(38)39)26(37)13-17-12-22(32)23(14-21(17)31)34-29(40)20-16-35(2)24-7-5-4-6-19(20)24;1-3-41-25-10-11-36(28(25)30-33-15-18(42-30)8-9-27(38)39)26(37)13-17-12-21(31)23(14-22(17)32)34-29(40)20-16-35(2)24-7-5-4-6-19(20)24;1-2-39-23-9-10-34(27(23)29-32-14-17(40-29)7-8-26(36)37)25(35)12-16-11-21(31)22(13-20(16)30)33-28(38)19-15-41-24-6-4-3-5-18(19)24;1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-21(31)22(13-20(16)30)33-28(38)19-15-40-23-6-4-3-5-18(19)23;1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-20(30)22(13-21(16)31)33-28(38)19-15-40-23-6-4-3-5-18(19)23;1-2-39-23-9-10-34(27(23)29-32-14-17(40-29)7-8-26(36)37)25(35)12-16-11-20(30)22(13-21(16)31)33-28(38)19-15-41-24-6-4-3-5-18(19)24;1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-20(30)22(13-21(16)31)33-28(38)19-15-40-23-6-4-3-5-18(19)23/h2*4-7,12,14-16,25,28H,3,8-11,13H2,1-2H3,(H,34,40)(H,38,39);3-6,11,13-15,23,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37);2*3-6,11,13-15,24,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37);3-6,11,13-15,23,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37);3-6,11,13-15,24,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37)/t2*25-,28-;23-,27-;2*24-,27-;23-,27-;24-,27-/m0000000/s1
InChIKeyGLQPWERGCGMRML-IPRKLASISA-N
MW4227.72 g/mol
LogP40.74
Rot. Bonds70

About 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid

3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid (PubChem CID 158293662) has the molecular formula C205H195Cl10F4N23O43S4 and a molecular weight of 4227.72 g/mol. Its IUPAC name is 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid
PubChem CID158293662
Molecular FormulaC205H195Cl10F4N23O43S4
Molecular Weight4227.72 g/mol
Exact Mass4219.95
IUPAC Name3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid
SMILESCCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)s1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)s1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)o1
InChIInChI=1S/C30H30Cl2N4O6.C30H30ClFN4O6.2C29H27Cl2N3O6S.C29H27ClFN3O7.2C29H27ClFN3O6S/c1-3-41-25-10-11-36(28(25)30-33-15-18(42-30)8-9-27(38)39)26(37)13-17-12-22(32)23(14-21(17)31)34-29(40)20-16-35(2)24-7-5-4-6-19(20)24;1-3-41-25-10-11-36(28(25)30-33-15-18(42-30)8-9-27(38)39)26(37)13-17-12-21(31)23(14-22(17)32)34-29(40)20-16-35(2)24-7-5-4-6-19(20)24;1-2-39-23-9-10-34(27(23)29-32-14-17(40-29)7-8-26(36)37)25(35)12-16-11-21(31)22(13-20(16)30)33-28(38)19-15-41-24-6-4-3-5-18(19)24;1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-21(31)22(13-20(16)30)33-28(38)19-15-40-23-6-4-3-5-18(19)23;1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-20(30)22(13-21(16)31)33-28(38)19-15-40-23-6-4-3-5-18(19)23;1-2-39-23-9-10-34(27(23)29-32-14-17(40-29)7-8-26(36)37)25(35)12-16-11-20(30)22(13-21(16)31)33-28(38)19-15-41-24-6-4-3-5-18(19)24;1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-20(30)22(13-21(16)31)33-28(38)19-15-40-23-6-4-3-5-18(19)23/h2*4-7,12,14-16,25,28H,3,8-11,13H2,1-2H3,(H,34,40)(H,38,39);3-6,11,13-15,23,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37);2*3-6,11,13-15,24,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37);3-6,11,13-15,23,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37);3-6,11,13-15,24,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37)/t2*25-,28-;23-,27-;2*24-,27-;23-,27-;24-,27-/m0000000/s1
InChIKeyGLQPWERGCGMRML-IPRKLASISA-N
XLogP40.74
TPSA876.79 Ų
H-Bond Donors14
H-Bond Acceptors49
Rotatable Bonds70
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004227.72
LogP ≤ 540.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1049

Analyze 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-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,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid (CID 158293662) is 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid is CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)s1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)s1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)o1.CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)[C@@H]1c1ncc(CCC(=O)O)o1.
What is the InChIKey of 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is GLQPWERGCGMRML-IPRKLASISA-N. The full InChI is InChI=1S/C30H30Cl2N4O6.C30H30ClFN4O6.2C29H27Cl2N3O6S.C29H27ClFN3O7.2C29H27ClFN3O6S/c1-3-41-25-10-11-36(28(25)30-33-15-18(42-30)8-9-27(38)39)26(37)13-17-12-22(32)23(14-21(17)31)34-29(40)20-16-35(2)24-7-5-4-6-19(20)24;1-3-41-25-10-11-36(28(25)30-33-15-18(42-30)8-9-27(38)39)26(37)13-17-12-21(31)23(14-22(17)32)34-29(40)20-16-35(2)24-7-5-4-6-19(20)24;1-2-39-23-9-10-34(27(23)29-32-14-17(40-29)7-8-26(36)37)25(35)12-16-11-21(31)22(13-20(16)30)33-28(38)19-15-41-24-6-4-3-5-18(19)24;1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-21(31)22(13-20(16)30)33-28(38)19-15-40-23-6-4-3-5-18(19)23;1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-20(30)22(13-21(16)31)33-28(38)19-15-40-23-6-4-3-5-18(19)23;1-2-39-23-9-10-34(27(23)29-32-14-17(40-29)7-8-26(36)37)25(35)12-16-11-20(30)22(13-21(16)31)33-28(38)19-15-41-24-6-4-3-5-18(19)24;1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-20(30)22(13-21(16)31)33-28(38)19-15-40-23-6-4-3-5-18(19)23/h2*4-7,12,14-16,25,28H,3,8-11,13H2,1-2H3,(H,34,40)(H,38,39);3-6,11,13-15,23,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37);2*3-6,11,13-15,24,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37);3-6,11,13-15,23,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37);3-6,11,13-15,24,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37)/t2*25-,28-;23-,27-;2*24-,27-;23-,27-;24-,27-/m0000000/s1.
What are the key properties of 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid?
3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 4227.72 g/mol, XLogP of 40.74, 70 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-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-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid;3-[2-[(2S,3S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 158293662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).