[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C144H173ClF7N21O28S4 — CID 159876873

IUPAC[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1ccc(F)nc1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H48ClN5O7S.C38H48FN5O7S.C35H39F4N5O7S.C33H38F2N6O7S/c2*1-7-24-18-38(24,35(47)42-52(49,50)28-14-15-28)41-33(45)31-17-27(51-36(48)43-19-23-10-8-13-30(39)29(23)21-43)20-44(31)34(46)32(22(2)3)40-26-12-9-11-25(16-26)37(4,5)6;1-4-21-15-34(21,32(47)42-52(49,50)25-11-12-25)41-30(45)28-14-24(51-33(48)43-16-20-7-5-10-27(36)26(20)18-43)17-44(28)31(46)29(19(2)3)40-23-9-6-8-22(13-23)35(37,38)39;1-4-20-13-33(20,31(44)39-49(46,47)23-9-10-23)38-29(42)26-12-22(48-32(45)40-15-19-6-5-7-25(34)24(19)17-40)16-41(26)30(43)28(18(2)3)37-21-8-11-27(35)36-14-21/h2*7-13,16,22,24,27-28,31-32,40H,1,14-15,17-21H2,2-6H3,(H,41,45)(H,42,47);4-10,13,19,21,24-25,28-29,40H,1,11-12,14-18H2,2-3H3,(H,41,45)(H,42,47);4-8,11,14,18,20,22-23,26,28,37H,1,9-10,12-13,15-17H2,2-3H3,(H,38,42)(H,39,44)/t2*24-,27-,31+,32+,38-;21-,24-,28+,29+,34-;20-,22-,26+,28+,33-/m1111/s1
InChIKeyNTAAVOCFXFUKKP-BXYGLCJUSA-N
MW2942.79 g/mol
LogP15.88
Rot. Bonds44

About [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 159876873) has the molecular formula C144H173ClF7N21O28S4 and a molecular weight of 2942.79 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID159876873
Molecular FormulaC144H173ClF7N21O28S4
Molecular Weight2942.79 g/mol
Exact Mass2940.12
IUPAC Name[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1ccc(F)nc1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C38H48ClN5O7S.C38H48FN5O7S.C35H39F4N5O7S.C33H38F2N6O7S/c2*1-7-24-18-38(24,35(47)42-52(49,50)28-14-15-28)41-33(45)31-17-27(51-36(48)43-19-23-10-8-13-30(39)29(23)21-43)20-44(31)34(46)32(22(2)3)40-26-12-9-11-25(16-26)37(4,5)6;1-4-21-15-34(21,32(47)42-52(49,50)25-11-12-25)41-30(45)28-14-24(51-33(48)43-16-20-7-5-10-27(36)26(20)18-43)17-44(28)31(46)29(19(2)3)40-23-9-6-8-22(13-23)35(37,38)39;1-4-20-13-33(20,31(44)39-49(46,47)23-9-10-23)38-29(42)26-12-22(48-32(45)40-15-19-6-5-7-25(34)24(19)17-40)16-41(26)30(43)28(18(2)3)37-21-8-11-27(35)36-14-21/h2*7-13,16,22,24,27-28,31-32,40H,1,14-15,17-21H2,2-6H3,(H,41,45)(H,42,47);4-10,13,19,21,24-25,28-29,40H,1,11-12,14-18H2,2-3H3,(H,41,45)(H,42,47);4-8,11,14,18,20,22-23,26,28,37H,1,9-10,12-13,15-17H2,2-3H3,(H,38,42)(H,39,44)/t2*24-,27-,31+,32+,38-;21-,24-,28+,29+,34-;20-,22-,26+,28+,33-/m1111/s1
InChIKeyNTAAVOCFXFUKKP-BXYGLCJUSA-N
XLogP15.88
TPSA629.77 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds44
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002942.79
LogP ≤ 515.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane
CID 161356491
[(5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 25130938
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-(3-isocyanoanilino)-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-(2-isocyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-(2-isocyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 161213607
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-[4-fluoro-3-(trifluoromethyl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 76697775
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoroanilino)non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68795075
[(3R,5S)-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57325394
[(3R,5S)-1-[(2S)-2-cyclohexyl-3-[4-(6-fluoro-3-pyridinyl)-1,3-thiazol-2-yl]propanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 123461781
[(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-3-pyridinyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25131945
[5-[[2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 59319378
[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane
CID 158138576
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89391573
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-(2-oxo-1,3-oxazolidine-4-carbonyl)pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25114752

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 159876873) is [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1ccc(F)nc1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is NTAAVOCFXFUKKP-BXYGLCJUSA-N. The full InChI is InChI=1S/C38H48ClN5O7S.C38H48FN5O7S.C35H39F4N5O7S.C33H38F2N6O7S/c2*1-7-24-18-38(24,35(47)42-52(49,50)28-14-15-28)41-33(45)31-17-27(51-36(48)43-19-23-10-8-13-30(39)29(23)21-43)20-44(31)34(46)32(22(2)3)40-26-12-9-11-25(16-26)37(4,5)6;1-4-21-15-34(21,32(47)42-52(49,50)25-11-12-25)41-30(45)28-14-24(51-33(48)43-16-20-7-5-10-27(36)26(20)18-43)17-44(28)31(46)29(19(2)3)40-23-9-6-8-22(13-23)35(37,38)39;1-4-20-13-33(20,31(44)39-49(46,47)23-9-10-23)38-29(42)26-12-22(48-32(45)40-15-19-6-5-7-25(34)24(19)17-40)16-41(26)30(43)28(18(2)3)37-21-8-11-27(35)36-14-21/h2*7-13,16,22,24,27-28,31-32,40H,1,14-15,17-21H2,2-6H3,(H,41,45)(H,42,47);4-10,13,19,21,24-25,28-29,40H,1,11-12,14-18H2,2-3H3,(H,41,45)(H,42,47);4-8,11,14,18,20,22-23,26,28,37H,1,9-10,12-13,15-17H2,2-3H3,(H,38,42)(H,39,44)/t2*24-,27-,31+,32+,38-;21-,24-,28+,29+,34-;20-,22-,26+,28+,33-/m1111/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 2942.79 g/mol, XLogP of 15.88, 44 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-(3-tert-butylanilino)-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)amino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-methyl-2-[3-(trifluoromethyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 159876873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).