(3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C141H174F2N16O31S — CID 163416424

IUPAC(3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CC(F)(F)CCC3=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CC4(CCC3=O)CC4)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNS3(=O)=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3C[C@H](C)CCC3=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@H]3C(=O)CC4CC3C4)C(=O)CO)cc12
InChIInChI=1S/C30H37N3O6.C29H35N3O6.C29H37N3O6.C28H33F2N3O6.C25H32N4O7S/c1-39-26-7-3-6-21-20(26)13-23(31-21)29(38)33-15-17-4-2-5-19(17)27(33)28(37)32-22(25(36)16-34)12-18-14-30(10-11-30)9-8-24(18)35;1-38-26-7-3-6-21-20(26)12-23(30-21)29(37)32-13-16-4-2-5-18(16)27(32)28(36)31-22(25(35)14-33)11-19-17-8-15(9-17)10-24(19)34;1-16-9-10-24(34)18(11-16)12-22(25(35)15-33)31-28(36)27-19-6-3-5-17(19)14-32(27)29(37)23-13-20-21(30-23)7-4-8-26(20)38-2;1-39-24-7-3-6-19-18(24)11-21(31-19)27(38)33-13-15-4-2-5-17(15)25(33)26(37)32-20(23(36)14-34)10-16-12-28(29,30)9-8-22(16)35;1-36-22-7-3-6-18-17(22)11-20(27-18)25(33)29-12-14-4-2-5-16(14)23(29)24(32)28-19(21(31)13-30)10-15-8-9-26-37(15,34)35/h3,6-7,13,17-19,22,27,31,34H,2,4-5,8-12,14-16H2,1H3,(H,32,37);3,6-7,12,15-19,22,27,30,33H,2,4-5,8-11,13-14H2,1H3,(H,31,36);4,7-8,13,16-19,22,27,30,33H,3,5-6,9-12,14-15H2,1-2H3,(H,31,36);3,6-7,11,15-17,20,25,31,34H,2,4-5,8-10,12-14H2,1H3,(H,32,37);3,6-7,11,14-16,19,23,26-27,30H,2,4-5,8-10,12-13H2,1H3,(H,28,32)/t17-,18+,19-,22-,27-;15?,16-,17?,18-,19+,22-,27-;16-,17+,18+,19+,22+,27+;15-,16+,17-,20-,25-;14-,15-,16-,19-,23-/m00100/s1
InChIKeyAEUNQFXGBQWPMW-CQWLNUOQSA-N
MW2659.09 g/mol
LogP11.73
Rot. Bonds40

About (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163416424) has the molecular formula C141H174F2N16O31S and a molecular weight of 2659.09 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID163416424
Molecular FormulaC141H174F2N16O31S
Molecular Weight2659.09 g/mol
Exact Mass2657.22
IUPAC Name(3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CC(F)(F)CCC3=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CC4(CCC3=O)CC4)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNS3(=O)=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3C[C@H](C)CCC3=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@H]3C(=O)CC4CC3C4)C(=O)CO)cc12
InChIInChI=1S/C30H37N3O6.C29H35N3O6.C29H37N3O6.C28H33F2N3O6.C25H32N4O7S/c1-39-26-7-3-6-21-20(26)13-23(31-21)29(38)33-15-17-4-2-5-19(17)27(33)28(37)32-22(25(36)16-34)12-18-14-30(10-11-30)9-8-24(18)35;1-38-26-7-3-6-21-20(26)12-23(30-21)29(37)32-13-16-4-2-5-18(16)27(32)28(36)31-22(25(35)14-33)11-19-17-8-15(9-17)10-24(19)34;1-16-9-10-24(34)18(11-16)12-22(25(35)15-33)31-28(36)27-19-6-3-5-17(19)14-32(27)29(37)23-13-20-21(30-23)7-4-8-26(20)38-2;1-39-24-7-3-6-19-18(24)11-21(31-19)27(38)33-13-15-4-2-5-17(15)25(33)26(37)32-20(23(36)14-34)10-16-12-28(29,30)9-8-22(16)35;1-36-22-7-3-6-18-17(22)11-20(27-18)25(33)29-12-14-4-2-5-16(14)23(29)24(32)28-19(21(31)13-30)10-15-8-9-26-37(15,34)35/h3,6-7,13,17-19,22,27,31,34H,2,4-5,8-12,14-16H2,1H3,(H,32,37);3,6-7,12,15-19,22,27,30,33H,2,4-5,8-11,13-14H2,1H3,(H,31,36);4,7-8,13,16-19,22,27,30,33H,3,5-6,9-12,14-15H2,1-2H3,(H,31,36);3,6-7,11,15-17,20,25,31,34H,2,4-5,8-10,12-14H2,1H3,(H,32,37);3,6-7,11,14-16,19,23,26-27,30H,2,4-5,8-10,12-13H2,1H3,(H,28,32)/t17-,18+,19-,22-,27-;15?,16-,17?,18-,19+,22-,27-;16-,17+,18+,19+,22+,27+;15-,16+,17-,20-,25-;14-,15-,16-,19-,23-/m00100/s1
InChIKeyAEUNQFXGBQWPMW-CQWLNUOQSA-N
XLogP11.73
TPSA673.10 Ų
H-Bond Donors16
H-Bond Acceptors31
Rotatable Bonds40
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002659.09
LogP ≤ 511.73
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1031

Analyze (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163416424) is (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CC(F)(F)CCC3=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CC4(CCC3=O)CC4)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNS3(=O)=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3C[C@H](C)CCC3=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@H]3C(=O)CC4CC3C4)C(=O)CO)cc12.
What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is AEUNQFXGBQWPMW-CQWLNUOQSA-N. The full InChI is InChI=1S/C30H37N3O6.C29H35N3O6.C29H37N3O6.C28H33F2N3O6.C25H32N4O7S/c1-39-26-7-3-6-21-20(26)13-23(31-21)29(38)33-15-17-4-2-5-19(17)27(33)28(37)32-22(25(36)16-34)12-18-14-30(10-11-30)9-8-24(18)35;1-38-26-7-3-6-21-20(26)12-23(30-21)29(37)32-13-16-4-2-5-18(16)27(32)28(36)31-22(25(35)14-33)11-19-17-8-15(9-17)10-24(19)34;1-16-9-10-24(34)18(11-16)12-22(25(35)15-33)31-28(36)27-19-6-3-5-17(19)14-32(27)29(37)23-13-20-21(30-23)7-4-8-26(20)38-2;1-39-24-7-3-6-19-18(24)11-21(31-19)27(38)33-13-15-4-2-5-17(15)25(33)26(37)32-20(23(36)14-34)10-16-12-28(29,30)9-8-22(16)35;1-36-22-7-3-6-18-17(22)11-20(27-18)25(33)29-12-14-4-2-5-16(14)23(29)24(32)28-19(21(31)13-30)10-15-8-9-26-37(15,34)35/h3,6-7,13,17-19,22,27,31,34H,2,4-5,8-12,14-16H2,1H3,(H,32,37);3,6-7,12,15-19,22,27,30,33H,2,4-5,8-11,13-14H2,1H3,(H,31,36);4,7-8,13,16-19,22,27,30,33H,3,5-6,9-12,14-15H2,1-2H3,(H,31,36);3,6-7,11,15-17,20,25,31,34H,2,4-5,8-10,12-14H2,1H3,(H,32,37);3,6-7,11,14-16,19,23,26-27,30H,2,4-5,8-10,12-13H2,1H3,(H,28,32)/t17-,18+,19-,22-,27-;15?,16-,17?,18-,19+,22-,27-;16-,17+,18+,19+,22+,27+;15-,16+,17-,20-,25-;14-,15-,16-,19-,23-/m00100/s1.
What are the key properties of (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 2659.09 g/mol, XLogP of 11.73, 40 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(2S)-1-[(1R)-5,5-difluoro-2-oxocyclohexyl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-1-[(5S)-1,1-dioxo-1,2-thiazolidin-5-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(2R)-3-oxo-2-bicyclo[3.1.1]heptanyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(7S)-6-oxospiro[2.5]octan-7-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163416424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).