5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride

C269H376Cl8F10N16O46S — CID 160834805

IUPAC5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride
SMILESCCOCC(COCC)OC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1.CCOCCCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1.CC[C@@H]1CCN(C(=O)C2CCC([C@H](N)CF)CC2)[C@@H]1C(=O)Cc1ccc2oc(C(=O)OC[C@@H]3CCCO3)cc2c1.COCCCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)C(F)F)CC3)ccc2o1.CS(=O)(=O)CC(=O)c1ccc(CC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)C2CCC([C@H](N)CF)CC2)cc1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.N[C@H](C(F)F)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)O)cc3c2)CC1.N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3c(c2)C=C(C(=O)OCC2CCOCC2)C3)CC1.N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OC[C@H]4CCCO4)cc3c2)CC1
InChIInChI=1S/C37H53FN2O7.C37H51FN2O5.C35H47FN2O6.C35H49FN2O6.C34H46F2N2O6.C31H41FN2O6.C30H38F2N2O5.C30H43FN2O5S.8ClH/c1-3-44-22-29(23-45-4-2)46-37(43)34-20-28-18-24(10-15-33(28)47-34)19-32(41)35-30(25-8-6-5-7-9-25)16-17-40(35)36(42)27-13-11-26(12-14-27)31(39)21-38;38-22-33(39)27-8-10-28(11-9-27)36(42)40-15-12-32(26-4-2-1-3-5-26)35(40)34(41)19-25-6-7-29-20-31(21-30(29)18-25)37(43)45-23-24-13-16-44-17-14-24;36-20-29(37)24-9-11-25(12-10-24)34(40)38-15-14-28(23-5-2-1-3-6-23)33(38)30(39)18-22-8-13-31-26(17-22)19-32(44-31)35(41)43-21-27-7-4-16-42-27;1-2-42-17-6-18-43-35(41)32-21-27-19-23(9-14-31(27)44-32)20-30(39)33-28(24-7-4-3-5-8-24)15-16-38(33)34(40)26-12-10-25(11-13-26)29(37)22-36;1-42-16-5-17-43-34(41)29-20-25-18-21(8-13-28(25)44-29)19-27(39)31-26(22-6-3-2-4-7-22)14-15-38(31)33(40)24-11-9-23(10-12-24)30(37)32(35)36;1-2-20-11-12-34(30(36)22-8-6-21(7-9-22)25(33)17-32)29(20)26(35)15-19-5-10-27-23(14-19)16-28(40-27)31(37)39-18-24-4-3-13-38-24;31-28(32)26(33)19-7-9-20(10-8-19)29(36)34-13-12-22(18-4-2-1-3-5-18)27(34)23(35)15-17-6-11-24-21(14-17)16-25(39-24)30(37)38;1-39(37,38)19-28(35)23-9-7-20(8-10-23)17-27(34)29-25(21-5-3-2-4-6-21)15-16-33(29)30(36)24-13-11-22(12-14-24)26(32)18-31;;;;;;;;/h10,15,18,20,25-27,29-31,35H,3-9,11-14,16-17,19,21-23,39H2,1-2H3;6-7,18,21,24,26-28,32-33,35H,1-5,8-17,19-20,22-23,39H2;8,13,17,19,23-25,27-29,33H,1-7,9-12,14-16,18,20-21,37H2;9,14,19,21,24-26,28-29,33H,2-8,10-13,15-18,20,22,37H2,1H3;8,13,18,20,22-24,26,30-32H,2-7,9-12,14-17,19,37H2,1H3;5,10,14,16,20-22,24-25,29H,2-4,6-9,11-13,15,17-18,33H2,1H3;6,11,14,16,18-20,22,26-28H,1-5,7-10,12-13,15,33H2,(H,37,38);7-10,21-22,24-26,29H,2-6,11-19,32H2,1H3;8*1H/t26?,27?,30-,31+,35-;27?,28?,32-,33+,35-;24?,25?,27-,28+,29-,33+;25?,26?,28-,29+,33-;23?,24?,26-,30-,31-;20-,21?,22?,24+,25-,29+;19?,20?,22-,26-,27-;22?,24?,25-,26+,29-;;;;;;;;/m00100100......../s1
InChIKeyROHDGPQZTOAWNS-AJFVGHGDSA-N
MW5075.70 g/mol
LogP46.74
Rot. Bonds88

About 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride

5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride (PubChem CID 160834805) has the molecular formula C269H376Cl8F10N16O46S and a molecular weight of 5075.70 g/mol. Its IUPAC name is 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride.

Molecular Properties

Compound Name5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride
PubChem CID160834805
Molecular FormulaC269H376Cl8F10N16O46S
Molecular Weight5075.70 g/mol
Exact Mass5068.46
IUPAC Name5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride
SMILESCCOCC(COCC)OC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1.CCOCCCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1.CC[C@@H]1CCN(C(=O)C2CCC([C@H](N)CF)CC2)[C@@H]1C(=O)Cc1ccc2oc(C(=O)OC[C@@H]3CCCO3)cc2c1.COCCCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)C(F)F)CC3)ccc2o1.CS(=O)(=O)CC(=O)c1ccc(CC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)C2CCC([C@H](N)CF)CC2)cc1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.N[C@H](C(F)F)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)O)cc3c2)CC1.N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3c(c2)C=C(C(=O)OCC2CCOCC2)C3)CC1.N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OC[C@H]4CCCO4)cc3c2)CC1
InChIInChI=1S/C37H53FN2O7.C37H51FN2O5.C35H47FN2O6.C35H49FN2O6.C34H46F2N2O6.C31H41FN2O6.C30H38F2N2O5.C30H43FN2O5S.8ClH/c1-3-44-22-29(23-45-4-2)46-37(43)34-20-28-18-24(10-15-33(28)47-34)19-32(41)35-30(25-8-6-5-7-9-25)16-17-40(35)36(42)27-13-11-26(12-14-27)31(39)21-38;38-22-33(39)27-8-10-28(11-9-27)36(42)40-15-12-32(26-4-2-1-3-5-26)35(40)34(41)19-25-6-7-29-20-31(21-30(29)18-25)37(43)45-23-24-13-16-44-17-14-24;36-20-29(37)24-9-11-25(12-10-24)34(40)38-15-14-28(23-5-2-1-3-6-23)33(38)30(39)18-22-8-13-31-26(17-22)19-32(44-31)35(41)43-21-27-7-4-16-42-27;1-2-42-17-6-18-43-35(41)32-21-27-19-23(9-14-31(27)44-32)20-30(39)33-28(24-7-4-3-5-8-24)15-16-38(33)34(40)26-12-10-25(11-13-26)29(37)22-36;1-42-16-5-17-43-34(41)29-20-25-18-21(8-13-28(25)44-29)19-27(39)31-26(22-6-3-2-4-7-22)14-15-38(31)33(40)24-11-9-23(10-12-24)30(37)32(35)36;1-2-20-11-12-34(30(36)22-8-6-21(7-9-22)25(33)17-32)29(20)26(35)15-19-5-10-27-23(14-19)16-28(40-27)31(37)39-18-24-4-3-13-38-24;31-28(32)26(33)19-7-9-20(10-8-19)29(36)34-13-12-22(18-4-2-1-3-5-18)27(34)23(35)15-17-6-11-24-21(14-17)16-25(39-24)30(37)38;1-39(37,38)19-28(35)23-9-7-20(8-10-23)17-27(34)29-25(21-5-3-2-4-6-21)15-16-33(29)30(36)24-13-11-22(12-14-24)26(32)18-31;;;;;;;;/h10,15,18,20,25-27,29-31,35H,3-9,11-14,16-17,19,21-23,39H2,1-2H3;6-7,18,21,24,26-28,32-33,35H,1-5,8-17,19-20,22-23,39H2;8,13,17,19,23-25,27-29,33H,1-7,9-12,14-16,18,20-21,37H2;9,14,19,21,24-26,28-29,33H,2-8,10-13,15-18,20,22,37H2,1H3;8,13,18,20,22-24,26,30-32H,2-7,9-12,14-17,19,37H2,1H3;5,10,14,16,20-22,24-25,29H,2-4,6-9,11-13,15,17-18,33H2,1H3;6,11,14,16,18-20,22,26-28H,1-5,7-10,12-13,15,33H2,(H,37,38);7-10,21-22,24-26,29H,2-6,11-19,32H2,1H3;8*1H/t26?,27?,30-,31+,35-;27?,28?,32-,33+,35-;24?,25?,27-,28+,29-,33+;25?,26?,28-,29+,33-;23?,24?,26-,30-,31-;20-,21?,22?,24+,25-,29+;19?,20?,22-,26-,27-;22?,24?,25-,26+,29-;;;;;;;;/m00100100......../s1
InChIKeyROHDGPQZTOAWNS-AJFVGHGDSA-N
XLogP46.74
TPSA896.96 Ų
H-Bond Donors9
H-Bond Acceptors53
Rotatable Bonds88
Heavy Atoms350
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005075.70
LogP ≤ 546.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1053

Analyze 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride with MolForge

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Related Compounds

2-morpholin-4-ylethyl 5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
CID 158652560
cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
CID 161188622
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118101101
5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-N-(2,2-difluoroethyl)-1-benzofuran-2-carboxamide
CID 157329946
ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
CID 158403889
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409988
4-methoxybutyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409716
5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 158157552
2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266788
oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089447
(2S,3S)-3-cyclohexyl-2-[[2-(1,3-diethoxypropan-2-yloxycarbonyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118089586
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266737

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride?
The IUPAC name of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride (CID 160834805) is 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride.
What is the SMILES notation for 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride?
The canonical SMILES for 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride is CCOCC(COCC)OC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1.CCOCCCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2o1.CC[C@@H]1CCN(C(=O)C2CCC([C@H](N)CF)CC2)[C@@H]1C(=O)Cc1ccc2oc(C(=O)OC[C@@H]3CCCO3)cc2c1.COCCCOC(=O)c1cc2cc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)C(F)F)CC3)ccc2o1.CS(=O)(=O)CC(=O)c1ccc(CC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)C2CCC([C@H](N)CF)CC2)cc1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl.N[C@H](C(F)F)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)O)cc3c2)CC1.N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3c(c2)C=C(C(=O)OCC2CCOCC2)C3)CC1.N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)OC[C@H]4CCCO4)cc3c2)CC1.
What is the InChIKey of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride?
The InChIKey is ROHDGPQZTOAWNS-AJFVGHGDSA-N. The full InChI is InChI=1S/C37H53FN2O7.C37H51FN2O5.C35H47FN2O6.C35H49FN2O6.C34H46F2N2O6.C31H41FN2O6.C30H38F2N2O5.C30H43FN2O5S.8ClH/c1-3-44-22-29(23-45-4-2)46-37(43)34-20-28-18-24(10-15-33(28)47-34)19-32(41)35-30(25-8-6-5-7-9-25)16-17-40(35)36(42)27-13-11-26(12-14-27)31(39)21-38;38-22-33(39)27-8-10-28(11-9-27)36(42)40-15-12-32(26-4-2-1-3-5-26)35(40)34(41)19-25-6-7-29-20-31(21-30(29)18-25)37(43)45-23-24-13-16-44-17-14-24;36-20-29(37)24-9-11-25(12-10-24)34(40)38-15-14-28(23-5-2-1-3-6-23)33(38)30(39)18-22-8-13-31-26(17-22)19-32(44-31)35(41)43-21-27-7-4-16-42-27;1-2-42-17-6-18-43-35(41)32-21-27-19-23(9-14-31(27)44-32)20-30(39)33-28(24-7-4-3-5-8-24)15-16-38(33)34(40)26-12-10-25(11-13-26)29(37)22-36;1-42-16-5-17-43-34(41)29-20-25-18-21(8-13-28(25)44-29)19-27(39)31-26(22-6-3-2-4-7-22)14-15-38(31)33(40)24-11-9-23(10-12-24)30(37)32(35)36;1-2-20-11-12-34(30(36)22-8-6-21(7-9-22)25(33)17-32)29(20)26(35)15-19-5-10-27-23(14-19)16-28(40-27)31(37)39-18-24-4-3-13-38-24;31-28(32)26(33)19-7-9-20(10-8-19)29(36)34-13-12-22(18-4-2-1-3-5-18)27(34)23(35)15-17-6-11-24-21(14-17)16-25(39-24)30(37)38;1-39(37,38)19-28(35)23-9-7-20(8-10-23)17-27(34)29-25(21-5-3-2-4-6-21)15-16-33(29)30(36)24-13-11-22(12-14-24)26(32)18-31;;;;;;;;/h10,15,18,20,25-27,29-31,35H,3-9,11-14,16-17,19,21-23,39H2,1-2H3;6-7,18,21,24,26-28,32-33,35H,1-5,8-17,19-20,22-23,39H2;8,13,17,19,23-25,27-29,33H,1-7,9-12,14-16,18,20-21,37H2;9,14,19,21,24-26,28-29,33H,2-8,10-13,15-18,20,22,37H2,1H3;8,13,18,20,22-24,26,30-32H,2-7,9-12,14-17,19,37H2,1H3;5,10,14,16,20-22,24-25,29H,2-4,6-9,11-13,15,17-18,33H2,1H3;6,11,14,16,18-20,22,26-28H,1-5,7-10,12-13,15,33H2,(H,37,38);7-10,21-22,24-26,29H,2-6,11-19,32H2,1H3;8*1H/t26?,27?,30-,31+,35-;27?,28?,32-,33+,35-;24?,25?,27-,28+,29-,33+;25?,26?,28-,29+,33-;23?,24?,26-,30-,31-;20-,21?,22?,24+,25-,29+;19?,20?,22-,26-,27-;22?,24?,25-,26+,29-;;;;;;;;/m00100100......../s1.
What are the key properties of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride?
5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride has a molecular weight of 5075.70 g/mol, XLogP of 46.74, 88 rotatable bonds, 9 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid;1-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1,3-diethoxypropan-2-yl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-ethoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;3-methoxypropyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;oxan-4-ylmethyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indene-2-carboxylate;[(2R)-oxolan-2-yl]methyl 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;[(2S)-oxolan-2-yl]methyl 5-[2-[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-ethylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate;octahydrochloride is sourced from PubChem (CID 160834805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).