(3S,3aS,6aR)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C147H172Cl3F5N22O28 — CID 163836749

IUPAC(3S,3aS,6aR)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-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)ccc(C(F)(F)F)c2[nH]1.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](CN3CCCNC3=O)C(=O)C(=O)NC3CC3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](CN3CC[C@H](O)C3=O)C(=O)C(=O)NC3CC3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)C(=O)NCC(C)(F)F)cc12.O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CC2(CC2)CC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C31H34Cl2N4O5.C30H36F2N4O6.C29H36N6O6.C29H35N5O7.C28H31ClF3N3O4/c32-17-9-21(33)20-11-24(35-22(20)10-17)30(42)37-14-15-2-1-3-19(15)26(37)28(40)36-23(27(39)29(41)34-18-4-5-18)8-16-12-31(6-7-31)13-25(16)38;1-30(31,32)15-33-28(40)26(38)21(12-16-6-4-10-23(16)37)35-27(39)25-18-8-3-7-17(18)14-36(25)29(41)22-13-19-20(34-22)9-5-11-24(19)42-2;1-41-23-8-3-7-20-19(23)13-21(32-20)28(39)35-14-16-5-2-6-18(16)24(35)26(37)33-22(15-34-12-4-11-30-29(34)40)25(36)27(38)31-17-9-10-17;1-41-23-7-3-6-19-18(23)12-20(31-19)28(39)34-13-15-4-2-5-17(15)24(34)26(37)32-21(14-33-11-10-22(35)29(33)40)25(36)27(38)30-16-8-9-16;1-2-22(36)20(11-14-5-4-8-23(14)37)34-26(38)25-16-7-3-6-15(16)13-35(25)27(39)21-12-17-19(29)10-9-18(24(17)33-21)28(30,31)32/h9-11,15-16,18-19,23,26,35H,1-8,12-14H2,(H,34,41)(H,36,40);5,9,11,13,16-18,21,25,34H,3-4,6-8,10,12,14-15H2,1-2H3,(H,33,40)(H,35,39);3,7-8,13,16-18,22,24,32H,2,4-6,9-12,14-15H2,1H3,(H,30,40)(H,31,38)(H,33,37);3,6-7,12,15-17,21-22,24,31,35H,2,4-5,8-11,13-14H2,1H3,(H,30,38)(H,32,37);9-10,12,14-16,20,25,33H,2-8,11,13H2,1H3,(H,34,38)/t15-,16+,19-,23-,26-;16-,17-,18-,21-,25-;16-,18-,22-,24-;15-,17-,21-,22-,24-;14-,15-,16-,20-,25-/m00000/s1
InChIKeyOIKIFXKWDAZQPX-KUFWVPHGSA-N
MW2896.47 g/mol
LogP14.01
Rot. Bonds43

About (3S,3aS,6aR)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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 163836749) has the molecular formula C147H172Cl3F5N22O28 and a molecular weight of 2896.47 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID163836749
Molecular FormulaC147H172Cl3F5N22O28
Molecular Weight2896.47 g/mol
Exact Mass2893.17
IUPAC Name(3S,3aS,6aR)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-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)ccc(C(F)(F)F)c2[nH]1.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](CN3CCCNC3=O)C(=O)C(=O)NC3CC3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](CN3CC[C@H](O)C3=O)C(=O)C(=O)NC3CC3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)C(=O)NCC(C)(F)F)cc12.O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CC2(CC2)CC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C31H34Cl2N4O5.C30H36F2N4O6.C29H36N6O6.C29H35N5O7.C28H31ClF3N3O4/c32-17-9-21(33)20-11-24(35-22(20)10-17)30(42)37-14-15-2-1-3-19(15)26(37)28(40)36-23(27(39)29(41)34-18-4-5-18)8-16-12-31(6-7-31)13-25(16)38;1-30(31,32)15-33-28(40)26(38)21(12-16-6-4-10-23(16)37)35-27(39)25-18-8-3-7-17(18)14-36(25)29(41)22-13-19-20(34-22)9-5-11-24(19)42-2;1-41-23-8-3-7-20-19(23)13-21(32-20)28(39)35-14-16-5-2-6-18(16)24(35)26(37)33-22(15-34-12-4-11-30-29(34)40)25(36)27(38)31-17-9-10-17;1-41-23-7-3-6-19-18(23)12-20(31-19)28(39)34-13-15-4-2-5-17(15)24(34)26(37)32-21(14-33-11-10-22(35)29(33)40)25(36)27(38)30-16-8-9-16;1-2-22(36)20(11-14-5-4-8-23(14)37)34-26(38)25-16-7-3-6-15(16)13-35(25)27(39)21-12-17-19(29)10-9-18(24(17)33-21)28(30,31)32/h9-11,15-16,18-19,23,26,35H,1-8,12-14H2,(H,34,41)(H,36,40);5,9,11,13,16-18,21,25,34H,3-4,6-8,10,12,14-15H2,1-2H3,(H,33,40)(H,35,39);3,7-8,13,16-18,22,24,32H,2,4-6,9-12,14-15H2,1H3,(H,30,40)(H,31,38)(H,33,37);3,6-7,12,15-17,21-22,24,31,35H,2,4-5,8-11,13-14H2,1H3,(H,30,38)(H,32,37);9-10,12,14-16,20,25,33H,2-8,11,13H2,1H3,(H,34,38)/t15-,16+,19-,23-,26-;16-,17-,18-,21-,25-;16-,18-,22-,24-;15-,17-,21-,22-,24-;14-,15-,16-,20-,25-/m00000/s1
InChIKeyOIKIFXKWDAZQPX-KUFWVPHGSA-N
XLogP14.01
TPSA679.53 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds43
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002896.47
LogP ≤ 514.01
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163836749) is (3S,3aS,6aR)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-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)ccc(C(F)(F)F)c2[nH]1.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](CN3CCCNC3=O)C(=O)C(=O)NC3CC3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](CN3CC[C@H](O)C3=O)C(=O)C(=O)NC3CC3)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)C(=O)NCC(C)(F)F)cc12.O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CC2(CC2)CC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1.
What is the InChIKey of (3S,3aS,6aR)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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 OIKIFXKWDAZQPX-KUFWVPHGSA-N. The full InChI is InChI=1S/C31H34Cl2N4O5.C30H36F2N4O6.C29H36N6O6.C29H35N5O7.C28H31ClF3N3O4/c32-17-9-21(33)20-11-24(35-22(20)10-17)30(42)37-14-15-2-1-3-19(15)26(37)28(40)36-23(27(39)29(41)34-18-4-5-18)8-16-12-31(6-7-31)13-25(16)38;1-30(31,32)15-33-28(40)26(38)21(12-16-6-4-10-23(16)37)35-27(39)25-18-8-3-7-17(18)14-36(25)29(41)22-13-19-20(34-22)9-5-11-24(19)42-2;1-41-23-8-3-7-20-19(23)13-21(32-20)28(39)35-14-16-5-2-6-18(16)24(35)26(37)33-22(15-34-12-4-11-30-29(34)40)25(36)27(38)31-17-9-10-17;1-41-23-7-3-6-19-18(23)12-20(31-19)28(39)34-13-15-4-2-5-17(15)24(34)26(37)32-21(14-33-11-10-22(35)29(33)40)25(36)27(38)30-16-8-9-16;1-2-22(36)20(11-14-5-4-8-23(14)37)34-26(38)25-16-7-3-6-15(16)13-35(25)27(39)21-12-17-19(29)10-9-18(24(17)33-21)28(30,31)32/h9-11,15-16,18-19,23,26,35H,1-8,12-14H2,(H,34,41)(H,36,40);5,9,11,13,16-18,21,25,34H,3-4,6-8,10,12,14-15H2,1-2H3,(H,33,40)(H,35,39);3,7-8,13,16-18,22,24,32H,2,4-6,9-12,14-15H2,1H3,(H,30,40)(H,31,38)(H,33,37);3,6-7,12,15-17,21-22,24,31,35H,2,4-5,8-11,13-14H2,1H3,(H,30,38)(H,32,37);9-10,12,14-16,20,25,33H,2-8,11,13H2,1H3,(H,34,38)/t15-,16+,19-,23-,26-;16-,17-,18-,21-,25-;16-,18-,22-,24-;15-,17-,21-,22-,24-;14-,15-,16-,20-,25-/m00000/s1.
What are the key properties of (3S,3aS,6aR)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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 2896.47 g/mol, XLogP of 14.01, 43 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[4-chloro-7-(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)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1,3-diazinan-1-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)-4-(cyclopropylamino)-3,4-dioxo-1-[(5S)-6-oxospiro[2.4]heptan-5-yl]butan-2-yl]-2-(4,6-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-1-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dioxobutan-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-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]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 163836749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).