tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride

C98H135ClF12N10O30 — CID 163760319

IUPACtert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1C(=O)c1cc2c(OC)cccc2[nH]1.CO[C@@]1(C(F)(F)F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.COc1cccc2[nH]c(C(=O)O)cc12.Cl
InChIInChI=1S/C27H32F3N3O7.C22H33F3N2O7.C17H25F3N2O5.C12H18F3NO5.C10H9NO3.C10H17NO3.ClH/c1-38-22-10-6-8-17-16(22)12-18(31-17)24(36)33-14-26(40-3,27(28,29)30)13-20(33)23(35)32-19(25(37)39-2)11-15-7-4-5-9-21(15)34;1-20(2,3)34-19(31)27-12-21(33-5,22(23,24)25)11-15(27)17(29)26-14(18(30)32-4)10-13-8-6-7-9-16(13)28;1-26-15(25)11(7-10-5-3-4-6-13(10)23)22-14(24)12-8-16(27-2,9-21-12)17(18,19)20;1-10(2,3)21-9(19)16-6-11(20-4,12(13,14)15)5-7(16)8(17)18;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;/h6,8,10,12,15,19-20,31H,4-5,7,9,11,13-14H2,1-3H3,(H,32,35);13-15H,6-12H2,1-5H3,(H,26,29);10-12,21H,3-9H2,1-2H3,(H,22,24);7H,5-6H2,1-4H3,(H,17,18);2-5,11H,1H3,(H,12,13);7-8H,2-6,11H2,1H3;1H/t15-,19-,20-,26-;13-,14-,15-,21-;10-,11-,12-,16-;7-,11-;;7-,8-;/m0000.0./s1
InChIKeyPOZKHLFFHSNOMS-VKOVEIKISA-N
MW2196.63 g/mol
LogP11.96
Rot. Bonds27

About tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride

tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride (PubChem CID 163760319) has the molecular formula C98H135ClF12N10O30 and a molecular weight of 2196.63 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
PubChem CID163760319
Molecular FormulaC98H135ClF12N10O30
Molecular Weight2196.63 g/mol
Exact Mass2194.88
IUPAC Nametert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1C(=O)c1cc2c(OC)cccc2[nH]1.CO[C@@]1(C(F)(F)F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.COc1cccc2[nH]c(C(=O)O)cc12.Cl
InChIInChI=1S/C27H32F3N3O7.C22H33F3N2O7.C17H25F3N2O5.C12H18F3NO5.C10H9NO3.C10H17NO3.ClH/c1-38-22-10-6-8-17-16(22)12-18(31-17)24(36)33-14-26(40-3,27(28,29)30)13-20(33)23(35)32-19(25(37)39-2)11-15-7-4-5-9-21(15)34;1-20(2,3)34-19(31)27-12-21(33-5,22(23,24)25)11-15(27)17(29)26-14(18(30)32-4)10-13-8-6-7-9-16(13)28;1-26-15(25)11(7-10-5-3-4-6-13(10)23)22-14(24)12-8-16(27-2,9-21-12)17(18,19)20;1-10(2,3)21-9(19)16-6-11(20-4,12(13,14)15)5-7(16)8(17)18;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;/h6,8,10,12,15,19-20,31H,4-5,7,9,11,13-14H2,1-3H3,(H,32,35);13-15H,6-12H2,1-5H3,(H,26,29);10-12,21H,3-9H2,1-2H3,(H,22,24);7H,5-6H2,1-4H3,(H,17,18);2-5,11H,1H3,(H,12,13);7-8H,2-6,11H2,1H3;1H/t15-,19-,20-,26-;13-,14-,15-,21-;10-,11-,12-,16-;7-,11-;;7-,8-;/m0000.0./s1
InChIKeyPOZKHLFFHSNOMS-VKOVEIKISA-N
XLogP11.96
TPSA539.78 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002196.63
LogP ≤ 511.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

SARS-CoV-2-IN-12
CID 164516831
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (2S)-1-methylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 164625263
N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-5-(trifluoromethoxy)-1H-indole-2-carboxamide;tert-butyl N-benzyl-N-[(1R,3S)-3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-benzyl-N-[(1R,3S)-3-[ethyl-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]cyclohexyl]carbamate;5-(trifluoromethoxy)-1H-indole-2-carboxylic acid
CID 157157614
[2-Amino-1-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-oxoethyl]-trimethylazanium;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3-methylbutanamide;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-4-methylpentanoic acid;2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide;chloride
CID 157844275
sodium;1-benzyl-6-fluoro-4-hydroxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxamide;1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylic acid;4-fluoro-2-hydroxybenzaldehyde;3-fluorophenol;4-fluoro-2-phenylmethoxybenzaldehyde;methyl 2-azidoacetate;methyl 1-benzyl-6-fluoro-4-phenylmethoxyindole-2-carboxylate;methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate;trifluoromethylsulfonyl trifluoromethanesulfonate;hydroxide
CID 160345923
[4-(2,2-dimethylpropyl)-2,2-di(propan-2-yl)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;[2,2-di(propan-2-yl)-4-(trifluoromethoxy)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;[4-ethoxy-2,2-di(propan-2-yl)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;[4-ethyl-2,2-di(propan-2-yl)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;methane;[4-methoxy-2,2-di(propan-2-yl)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;(4-methoxy-1H-indol-2-yl)-[2,2,4-tri(propan-2-yl)pyrrolidin-1-yl]methanone
CID 162117395
methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162479582
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(1R,2S,5S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163435478
(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide;bis((2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-[(2,2-difluorocyclopropyl)methyl]-4-(4-methoxy-1H-indol-2-yl)-4-oxobutanamide)
CID 163469145
[4-cyclohexyl-2,2-di(propan-2-yl)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;[2,2-di(propan-2-yl)-4-pyridin-3-ylpyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;[2,2-di(propan-2-yl)-4-pyridin-4-ylpyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;[2,2-di(propan-2-yl)-4-(trifluoromethoxy)pyrrolidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone;(4-methoxy-1H-indol-2-yl)-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]methanone;(4-methoxy-1H-indol-2-yl)-[4-phenyl-2,2-di(propan-2-yl)pyrrolidin-1-yl]methanone
CID 163545827
N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclohexyl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[1-oxo-3-(2-oxocyclohexyl)propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;N-[3,4-dioxo-1-(2-oxocyclohexyl)-4-(propan-2-ylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;N-[3,4-dioxo-1-(2-oxocyclohexyl)-4-(pyridin-2-ylmethylamino)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 163624011
(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide;isocyanomethylbenzene
CID 163632724

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?
The IUPAC name of tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride (CID 163760319) is tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride.
What is the SMILES notation for tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?
The canonical SMILES for tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride is COC(=O)[C@@H](N)C[C@@H]1CCCCC1=O.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1C(=O)c1cc2c(OC)cccc2[nH]1.CO[C@@]1(C(F)(F)F)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.COc1cccc2[nH]c(C(=O)O)cc12.Cl.
What is the InChIKey of tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?
The InChIKey is POZKHLFFHSNOMS-VKOVEIKISA-N. The full InChI is InChI=1S/C27H32F3N3O7.C22H33F3N2O7.C17H25F3N2O5.C12H18F3NO5.C10H9NO3.C10H17NO3.ClH/c1-38-22-10-6-8-17-16(22)12-18(31-17)24(36)33-14-26(40-3,27(28,29)30)13-20(33)23(35)32-19(25(37)39-2)11-15-7-4-5-9-21(15)34;1-20(2,3)34-19(31)27-12-21(33-5,22(23,24)25)11-15(27)17(29)26-14(18(30)32-4)10-13-8-6-7-9-16(13)28;1-26-15(25)11(7-10-5-3-4-6-13(10)23)22-14(24)12-8-16(27-2,9-21-12)17(18,19)20;1-10(2,3)21-9(19)16-6-11(20-4,12(13,14)15)5-7(16)8(17)18;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-14-10(13)8(11)6-7-4-2-3-5-9(7)12;/h6,8,10,12,15,19-20,31H,4-5,7,9,11,13-14H2,1-3H3,(H,32,35);13-15H,6-12H2,1-5H3,(H,26,29);10-12,21H,3-9H2,1-2H3,(H,22,24);7H,5-6H2,1-4H3,(H,17,18);2-5,11H,1H3,(H,12,13);7-8H,2-6,11H2,1H3;1H/t15-,19-,20-,26-;13-,14-,15-,21-;10-,11-,12-,16-;7-,11-;;7-,8-;/m0000.0./s1.
What are the key properties of tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride?
tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride has a molecular weight of 2196.63 g/mol, XLogP of 11.96, 27 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-methoxy-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate;4-methoxy-1H-indole-2-carboxylic acid;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;methyl (2S)-2-amino-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2S,4S)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride is sourced from PubChem (CID 163760319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).