(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

C144H166F7N19O30 — CID 163435478

IUPAC(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
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)C4(C)C)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)CO)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)CC4(F)F)cc12
InChIInChI=1S/C34H40N4O6.C32H35F3N4O6.C27H31F2N3O6.C26H32N4O6.C25H28F2N4O6/c1-43-30-14-6-13-26-25(30)17-28(36-26)34(42)38-18-23-10-5-12-24(23)31(38)33(41)37-27(16-22-11-7-15-35-32(22)40)29(39)20-44-19-21-8-3-2-4-9-21;1-44-28-11-5-10-23-22(28)15-25(37-23)31(43)39-16-21(32(33,34)35)14-26(39)30(42)38-24(13-20-9-6-12-36-29(20)41)27(40)18-45-17-19-7-3-2-4-8-19;1-38-23-8-4-6-17-16(23)10-19(30-17)25(37)32-14-26(13-27(26,28)29)11-20(32)24(36)31-18(22(35)12-33)9-15-5-2-3-7-21(15)34;1-26(2)15-11-30(25(35)18-10-14-16(28-18)5-4-6-20(14)36-3)22(21(15)26)24(34)29-17(19(32)12-31)9-13-7-8-27-23(13)33;1-37-20-4-2-3-15-14(20)8-17(29-15)23(36)31-12-24(11-25(24,26)27)9-18(31)22(35)30-16(19(33)10-32)7-13-5-6-28-21(13)34/h2-4,6,8-9,13-14,17,22-24,27,31,36H,5,7,10-12,15-16,18-20H2,1H3,(H,35,40)(H,37,41);2-5,7-8,10-11,15,20-21,24,26,37H,6,9,12-14,16-18H2,1H3,(H,36,41)(H,38,42);4,6,8,10,15,18,20,30,33H,2-3,5,7,9,11-14H2,1H3,(H,31,36);4-6,10,13,15,17,21-22,28,31H,7-9,11-12H2,1-3H3,(H,27,33)(H,29,34);2-4,8,13,16,18,29,32H,5-7,9-12H2,1H3,(H,28,34)(H,30,35)/t22-,23-,24-,27-,31-;20-,21+,24-,26-;15-,18-,20-,26-;13-,15-,17-,21-,22-;13-,16-,18-,24-/m00000/s1
InChIKeyAUCWJVXGGUDTQL-LYWWYEPLSA-N
MW2776.00 g/mol
LogP11.81
Rot. Bonds46

About (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

(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 (PubChem CID 163435478) has the molecular formula C144H166F7N19O30 and a molecular weight of 2776.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163435478
Molecular FormulaC144H166F7N19O30
Molecular Weight2776.00 g/mol
Exact Mass2774.19
IUPAC Name(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
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)C4(C)C)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)CO)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)CC4(F)F)cc12
InChIInChI=1S/C34H40N4O6.C32H35F3N4O6.C27H31F2N3O6.C26H32N4O6.C25H28F2N4O6/c1-43-30-14-6-13-26-25(30)17-28(36-26)34(42)38-18-23-10-5-12-24(23)31(38)33(41)37-27(16-22-11-7-15-35-32(22)40)29(39)20-44-19-21-8-3-2-4-9-21;1-44-28-11-5-10-23-22(28)15-25(37-23)31(43)39-16-21(32(33,34)35)14-26(39)30(42)38-24(13-20-9-6-12-36-29(20)41)27(40)18-45-17-19-7-3-2-4-8-19;1-38-23-8-4-6-17-16(23)10-19(30-17)25(37)32-14-26(13-27(26,28)29)11-20(32)24(36)31-18(22(35)12-33)9-15-5-2-3-7-21(15)34;1-26(2)15-11-30(25(35)18-10-14-16(28-18)5-4-6-20(14)36-3)22(21(15)26)24(34)29-17(19(32)12-31)9-13-7-8-27-23(13)33;1-37-20-4-2-3-15-14(20)8-17(29-15)23(36)31-12-24(11-25(24,26)27)9-18(31)22(35)30-16(19(33)10-32)7-13-5-6-28-21(13)34/h2-4,6,8-9,13-14,17,22-24,27,31,36H,5,7,10-12,15-16,18-20H2,1H3,(H,35,40)(H,37,41);2-5,7-8,10-11,15,20-21,24,26,37H,6,9,12-14,16-18H2,1H3,(H,36,41)(H,38,42);4,6,8,10,15,18,20,30,33H,2-3,5,7,9,11-14H2,1H3,(H,31,36);4-6,10,13,15,17,21-22,28,31H,7-9,11-12H2,1-3H3,(H,27,33)(H,29,34);2-4,8,13,16,18,29,32H,5-7,9-12H2,1H3,(H,28,34)(H,30,35)/t22-,23-,24-,27-,31-;20-,21+,24-,26-;15-,18-,20-,26-;13-,15-,17-,21-,22-;13-,16-,18-,24-/m00000/s1
InChIKeyAUCWJVXGGUDTQL-LYWWYEPLSA-N
XLogP11.81
TPSA670.12 Ų
H-Bond Donors17
H-Bond Acceptors30
Rotatable Bonds46
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002776.00
LogP ≤ 511.81
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1030

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

US11358953, Example 10
CID 162695809
[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
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(trifluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695274
2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695495
(3S,3aS,6aR)-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695598
(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
CID 162695892
(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695912
2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 162695931
(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 162696003
[(3S)-3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butoxy]-methylphosphinic acid;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hexan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,6S)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-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 163411053
CID 163416424
CID 163416424
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H](C(F)(F)F)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COCc3ccccc3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)C4(C)C)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCCC3=O)C(=O)CO)CC4(F)F)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)CC4(F)F)cc12.
What is the InChIKey of (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?
The InChIKey is AUCWJVXGGUDTQL-LYWWYEPLSA-N. The full InChI is InChI=1S/C34H40N4O6.C32H35F3N4O6.C27H31F2N3O6.C26H32N4O6.C25H28F2N4O6/c1-43-30-14-6-13-26-25(30)17-28(36-26)34(42)38-18-23-10-5-12-24(23)31(38)33(41)37-27(16-22-11-7-15-35-32(22)40)29(39)20-44-19-21-8-3-2-4-9-21;1-44-28-11-5-10-23-22(28)15-25(37-23)31(43)39-16-21(32(33,34)35)14-26(39)30(42)38-24(13-20-9-6-12-36-29(20)41)27(40)18-45-17-19-7-3-2-4-8-19;1-38-23-8-4-6-17-16(23)10-19(30-17)25(37)32-14-26(13-27(26,28)29)11-20(32)24(36)31-18(22(35)12-33)9-15-5-2-3-7-21(15)34;1-26(2)15-11-30(25(35)18-10-14-16(28-18)5-4-6-20(14)36-3)22(21(15)26)24(34)29-17(19(32)12-31)9-13-7-8-27-23(13)33;1-37-20-4-2-3-15-14(20)8-17(29-15)23(36)31-12-24(11-25(24,26)27)9-18(31)22(35)30-16(19(33)10-32)7-13-5-6-28-21(13)34/h2-4,6,8-9,13-14,17,22-24,27,31,36H,5,7,10-12,15-16,18-20H2,1H3,(H,35,40)(H,37,41);2-5,7-8,10-11,15,20-21,24,26,37H,6,9,12-14,16-18H2,1H3,(H,36,41)(H,38,42);4,6,8,10,15,18,20,30,33H,2-3,5,7,9,11-14H2,1H3,(H,31,36);4-6,10,13,15,17,21-22,28,31H,7-9,11-12H2,1-3H3,(H,27,33)(H,29,34);2-4,8,13,16,18,29,32H,5-7,9-12H2,1H3,(H,28,34)(H,30,35)/t22-,23-,24-,27-,31-;20-,21+,24-,26-;15-,18-,20-,26-;13-,15-,17-,21-,22-;13-,16-,18-,24-/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2776.00 g/mol, XLogP of 11.81, 46 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163435478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).