(3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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

C140H167Cl3F7N15O22 — CID 163748017

IUPAC(3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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
SMILESCCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(C(F)(F)F)cc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(F)c(Cl)c2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC)cc(C(F)(F)F)cc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[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([nH]1)C1CCC2C1
InChIInChI=1S/C29H34F3N3O5.C28H31ClF3N3O4.C28H35N3O5.C28H37N3O4.C27H30Cl2FN3O4/c1-3-23(36)21(10-15-6-5-9-24(15)37)34-27(38)26-18-8-4-7-16(18)14-35(26)28(39)22-13-19-20(33-22)11-17(29(30,31)32)12-25(19)40-2;1-2-23(36)21(9-14-5-4-8-24(14)37)34-26(38)25-17-7-3-6-15(17)13-35(25)27(39)22-12-18-19(29)10-16(28(30,31)32)11-20(18)33-22;1-3-23(32)21(13-16-7-5-11-24(16)33)30-27(34)26-18-9-4-8-17(18)15-31(26)28(35)22-14-19-20(29-22)10-6-12-25(19)36-2;1-2-23(32)21(12-16-5-4-8-24(16)33)30-27(34)26-19-7-3-6-18(19)14-31(26)28(35)22-13-20-15-9-10-17(11-15)25(20)29-22;1-2-21(34)19(9-13-5-4-8-22(13)35)32-26(36)25-15-7-3-6-14(15)12-33(25)27(37)20-10-16-17(28)11-18(30)23(29)24(16)31-20/h11-13,15-16,18,21,26,33H,3-10,14H2,1-2H3,(H,34,38);10-12,14-15,17,21,25,33H,2-9,13H2,1H3,(H,34,38);6,10,12,14,16-18,21,26,29H,3-5,7-9,11,13,15H2,1-2H3,(H,30,34);13,15-19,21,26,29H,2-12,14H2,1H3,(H,30,34);10-11,13-15,19,25,31H,2-9,12H2,1H3,(H,32,36)/t15-,16-,18-,21-,26-;14-,15-,17-,21-,25-;16-,17-,18-,21-,26-;15?,16-,17?,18-,19-,21-,26-;13-,14-,15-,19-,25-/m00000/s1
InChIKeyLNOYXSRJFNXCSF-KGXVHNLZSA-N
MW2651.30 g/mol
LogP22.52
Rot. Bonds37

About (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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 (PubChem CID 163748017) has the molecular formula C140H167Cl3F7N15O22 and a molecular weight of 2651.30 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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
PubChem CID163748017
Molecular FormulaC140H167Cl3F7N15O22
Molecular Weight2651.30 g/mol
Exact Mass2648.14
IUPAC Name(3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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
SMILESCCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(C(F)(F)F)cc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(F)c(Cl)c2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC)cc(C(F)(F)F)cc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[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([nH]1)C1CCC2C1
InChIInChI=1S/C29H34F3N3O5.C28H31ClF3N3O4.C28H35N3O5.C28H37N3O4.C27H30Cl2FN3O4/c1-3-23(36)21(10-15-6-5-9-24(15)37)34-27(38)26-18-8-4-7-16(18)14-35(26)28(39)22-13-19-20(33-22)11-17(29(30,31)32)12-25(19)40-2;1-2-23(36)21(9-14-5-4-8-24(14)37)34-26(38)25-17-7-3-6-15(17)13-35(25)27(39)22-12-18-19(29)10-16(28(30,31)32)11-20(18)33-22;1-3-23(32)21(13-16-7-5-11-24(16)33)30-27(34)26-18-9-4-8-17(18)15-31(26)28(35)22-14-19-20(29-22)10-6-12-25(19)36-2;1-2-23(32)21(12-16-5-4-8-24(16)33)30-27(34)26-19-7-3-6-18(19)14-31(26)28(35)22-13-20-15-9-10-17(11-15)25(20)29-22;1-2-21(34)19(9-13-5-4-8-22(13)35)32-26(36)25-15-7-3-6-14(15)12-33(25)27(37)20-10-16-17(28)11-18(30)23(29)24(16)31-20/h11-13,15-16,18,21,26,33H,3-10,14H2,1-2H3,(H,34,38);10-12,14-15,17,21,25,33H,2-9,13H2,1H3,(H,34,38);6,10,12,14,16-18,21,26,29H,3-5,7-9,11,13,15H2,1-2H3,(H,30,34);13,15-19,21,26,29H,2-12,14H2,1H3,(H,30,34);10-11,13-15,19,25,31H,2-9,12H2,1H3,(H,32,36)/t15-,16-,18-,21-,26-;14-,15-,17-,21-,25-;16-,17-,18-,21-,26-;15?,16-,17?,18-,19-,21-,26-;13-,14-,15-,19-,25-/m00000/s1
InChIKeyLNOYXSRJFNXCSF-KGXVHNLZSA-N
XLogP22.52
TPSA515.16 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002651.30
LogP ≤ 522.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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?
The IUPAC name of (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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 (CID 163748017) is (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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.
What is the SMILES notation for (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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?
The canonical SMILES for (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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 is CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(C(F)(F)F)cc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(F)c(Cl)c2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC)cc(C(F)(F)F)cc2[nH]1.CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[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([nH]1)C1CCC2C1.
What is the InChIKey of (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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?
The InChIKey is LNOYXSRJFNXCSF-KGXVHNLZSA-N. The full InChI is InChI=1S/C29H34F3N3O5.C28H31ClF3N3O4.C28H35N3O5.C28H37N3O4.C27H30Cl2FN3O4/c1-3-23(36)21(10-15-6-5-9-24(15)37)34-27(38)26-18-8-4-7-16(18)14-35(26)28(39)22-13-19-20(33-22)11-17(29(30,31)32)12-25(19)40-2;1-2-23(36)21(9-14-5-4-8-24(14)37)34-26(38)25-17-7-3-6-15(17)13-35(25)27(39)22-12-18-19(29)10-16(28(30,31)32)11-20(18)33-22;1-3-23(32)21(13-16-7-5-11-24(16)33)30-27(34)26-18-9-4-8-17(18)15-31(26)28(35)22-14-19-20(29-22)10-6-12-25(19)36-2;1-2-23(32)21(12-16-5-4-8-24(16)33)30-27(34)26-19-7-3-6-18(19)14-31(26)28(35)22-13-20-15-9-10-17(11-15)25(20)29-22;1-2-21(34)19(9-13-5-4-8-22(13)35)32-26(36)25-15-7-3-6-14(15)12-33(25)27(37)20-10-16-17(28)11-18(30)23(29)24(16)31-20/h11-13,15-16,18,21,26,33H,3-10,14H2,1-2H3,(H,34,38);10-12,14-15,17,21,25,33H,2-9,13H2,1H3,(H,34,38);6,10,12,14,16-18,21,26,29H,3-5,7-9,11,13,15H2,1-2H3,(H,30,34);13,15-19,21,26,29H,2-12,14H2,1H3,(H,30,34);10-11,13-15,19,25,31H,2-9,12H2,1H3,(H,32,36)/t15-,16-,18-,21-,26-;14-,15-,17-,21-,25-;16-,17-,18-,21-,26-;15?,16-,17?,18-,19-,21-,26-;13-,14-,15-,19-,25-/m00000/s1.
What are the key properties of (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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 has a molecular weight of 2651.30 g/mol, XLogP of 22.52, 37 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(3-azatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-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-chloro-6-(trifluoromethyl)-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-(4,7-dichloro-6-fluoro-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-[4-methoxy-6-(trifluoromethyl)-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 is sourced from PubChem (CID 163748017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).