(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide

C144H173Cl3F2N16O22 — CID 163886136

IUPAC(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide
SMILESCCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CC3(CC3)C[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(C(C)(F)F)cccc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(NC)cccc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2C[C@@H]3C[C@@H]3[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2C[C@@H]3C[C@@H]3[C@H]2CN1C(=O)c1cc2c(OC)cc(Cl)cc2[nH]1
InChIInChI=1S/C30H37N3O5.C29H34ClN3O5.C29H35F2N3O4.C28H31Cl2N3O4.C28H36N4O4/c1-3-24(34)22(12-17-6-4-8-25(17)35)32-28(36)27-20-15-30(10-11-30)14-18(20)16-33(27)29(37)23-13-19-21(31-23)7-5-9-26(19)38-2;1-3-24(34)22(9-14-5-4-6-25(14)35)32-28(36)27-18-8-15-7-17(15)20(18)13-33(27)29(37)23-12-19-21(31-23)10-16(30)11-26(19)38-2;1-3-24(35)22(13-16-7-5-12-25(16)36)33-27(37)26-18-9-4-8-17(18)15-34(26)28(38)23-14-19-20(29(2,30)31)10-6-11-21(19)32-23;1-2-24(34)22(8-13-4-3-5-25(13)35)32-27(36)26-17-7-14-6-16(14)19(17)12-33(26)28(37)23-11-18-20(30)9-15(29)10-21(18)31-23;1-3-24(33)22(13-16-7-5-12-25(16)34)31-27(35)26-18-9-4-8-17(18)15-32(26)28(36)23-14-19-20(29-2)10-6-11-21(19)30-23/h5,7,9,13,17-18,20,22,27,31H,3-4,6,8,10-12,14-16H2,1-2H3,(H,32,36);10-12,14-15,17-18,20,22,27,31H,3-9,13H2,1-2H3,(H,32,36);6,10-11,14,16-18,22,26,32H,3-5,7-9,12-13,15H2,1-2H3,(H,33,37);9-11,13-14,16-17,19,22,26,31H,2-8,12H2,1H3,(H,32,36);6,10-11,14,16-18,22,26,29-30H,3-5,7-9,12-13,15H2,1-2H3,(H,31,35)/t17-,18-,20-,22-,27-;14-,15-,17-,18-,20+,22-,27-;16-,17-,18-,22-,26-;13-,14-,16-,17-,19+,22-,26-;16-,17-,18-,22-,26-/m00000/s1
InChIKeyPXLOEKMNCGIOKC-QHYKNPKRSA-N
MW2624.41 g/mol
LogP21.39
Rot. Bonds39

About (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide

(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide (PubChem CID 163886136) has the molecular formula C144H173Cl3F2N16O22 and a molecular weight of 2624.41 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide
PubChem CID163886136
Molecular FormulaC144H173Cl3F2N16O22
Molecular Weight2624.41 g/mol
Exact Mass2621.19
IUPAC Name(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide
SMILESCCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CC3(CC3)C[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(C(C)(F)F)cccc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(NC)cccc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2C[C@@H]3C[C@@H]3[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2C[C@@H]3C[C@@H]3[C@H]2CN1C(=O)c1cc2c(OC)cc(Cl)cc2[nH]1
InChIInChI=1S/C30H37N3O5.C29H34ClN3O5.C29H35F2N3O4.C28H31Cl2N3O4.C28H36N4O4/c1-3-24(34)22(12-17-6-4-8-25(17)35)32-28(36)27-20-15-30(10-11-30)14-18(20)16-33(27)29(37)23-13-19-21(31-23)7-5-9-26(19)38-2;1-3-24(34)22(9-14-5-4-6-25(14)35)32-28(36)27-18-8-15-7-17(15)20(18)13-33(27)29(37)23-12-19-21(31-23)10-16(30)11-26(19)38-2;1-3-24(35)22(13-16-7-5-12-25(16)36)33-27(37)26-18-9-4-8-17(18)15-34(26)28(38)23-14-19-20(29(2,30)31)10-6-11-21(19)32-23;1-2-24(34)22(8-13-4-3-5-25(13)35)32-27(36)26-17-7-14-6-16(14)19(17)12-33(26)28(37)23-11-18-20(30)9-15(29)10-21(18)31-23;1-3-24(33)22(13-16-7-5-12-25(16)34)31-27(35)26-18-9-4-8-17(18)15-32(26)28(36)23-14-19-20(29-2)10-6-11-21(19)30-23/h5,7,9,13,17-18,20,22,27,31H,3-4,6,8,10-12,14-16H2,1-2H3,(H,32,36);10-12,14-15,17-18,20,22,27,31H,3-9,13H2,1-2H3,(H,32,36);6,10-11,14,16-18,22,26,32H,3-5,7-9,12-13,15H2,1-2H3,(H,33,37);9-11,13-14,16-17,19,22,26,31H,2-8,12H2,1H3,(H,32,36);6,10-11,14,16-18,22,26,29-30H,3-5,7-9,12-13,15H2,1-2H3,(H,31,35)/t17-,18-,20-,22-,27-;14-,15-,17-,18-,20+,22-,27-;16-,17-,18-,22-,26-;13-,14-,16-,17-,19+,22-,26-;16-,17-,18-,22-,26-/m00000/s1
InChIKeyPXLOEKMNCGIOKC-QHYKNPKRSA-N
XLogP21.39
TPSA527.19 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002624.41
LogP ≤ 521.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Analyze (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide (CID 163886136) is (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide is CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CC3(CC3)C[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(C(C)(F)F)cccc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(NC)cccc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2C[C@@H]3C[C@@H]3[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2C[C@@H]3C[C@@H]3[C@H]2CN1C(=O)c1cc2c(OC)cc(Cl)cc2[nH]1.
What is the InChIKey of (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide?
The InChIKey is PXLOEKMNCGIOKC-QHYKNPKRSA-N. The full InChI is InChI=1S/C30H37N3O5.C29H34ClN3O5.C29H35F2N3O4.C28H31Cl2N3O4.C28H36N4O4/c1-3-24(34)22(12-17-6-4-8-25(17)35)32-28(36)27-20-15-30(10-11-30)14-18(20)16-33(27)29(37)23-13-19-21(31-23)7-5-9-26(19)38-2;1-3-24(34)22(9-14-5-4-6-25(14)35)32-28(36)27-18-8-15-7-17(15)20(18)13-33(27)29(37)23-12-19-21(31-23)10-16(30)11-26(19)38-2;1-3-24(35)22(13-16-7-5-12-25(16)36)33-27(37)26-18-9-4-8-17(18)15-34(26)28(38)23-14-19-20(29(2,30)31)10-6-11-21(19)32-23;1-2-24(34)22(8-13-4-3-5-25(13)35)32-27(36)26-17-7-14-6-16(14)19(17)12-33(26)28(37)23-11-18-20(30)9-15(29)10-21(18)31-23;1-3-24(33)22(13-16-7-5-12-25(16)34)31-27(35)26-18-9-4-8-17(18)15-32(26)28(36)23-14-19-20(29-2)10-6-11-21(19)30-23/h5,7,9,13,17-18,20,22,27,31H,3-4,6,8,10-12,14-16H2,1-2H3,(H,32,36);10-12,14-15,17-18,20,22,27,31H,3-9,13H2,1-2H3,(H,32,36);6,10-11,14,16-18,22,26,32H,3-5,7-9,12-13,15H2,1-2H3,(H,33,37);9-11,13-14,16-17,19,22,26,31H,2-8,12H2,1H3,(H,32,36);6,10-11,14,16-18,22,26,29-30H,3-5,7-9,12-13,15H2,1-2H3,(H,31,35)/t17-,18-,20-,22-,27-;14-,15-,17-,18-,20+,22-,27-;16-,17-,18-,22-,26-;13-,14-,16-,17-,19+,22-,26-;16-,17-,18-,22-,26-/m00000/s1.
What are the key properties of (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide?
(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide has a molecular weight of 2624.41 g/mol, XLogP of 21.39, 39 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-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-[(1S)-2-oxocyclopentyl]pentan-2-yl]spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide;(3S,3aS,6aR)-2-[4-(methylamino)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(1R,2S,4S,6S,7S)-8-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide;(1R,2S,4S,6S,7S)-8-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-8-azatricyclo[4.3.0.02,4]nonane-7-carboxamide is sourced from PubChem (CID 163886136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).