(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C136H163F3N18O30 — CID 163595899

IUPAC(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CC4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3CCC4(CC4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=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]3CCCCC3=O)C(=O)CO)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)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H](c4ccccc4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)CO)cc12
InChIInChI=1S/C30H33N3O6.C28H35N3O6.C27H34N4O6.C26H32N4O6.C25H29F3N4O6/c1-39-28-12-6-10-22-21(28)15-24(31-22)30(38)33-16-20(18-7-3-2-4-8-18)14-25(33)29(37)32-23(27(36)17-34)13-19-9-5-11-26(19)35;1-37-25-11-5-9-20-19(25)13-22(29-20)28(36)31-14-17-7-4-8-18(17)26(31)27(35)30-21(24(34)15-32)12-16-6-2-3-10-23(16)33;1-37-23-6-2-5-18-17(23)13-20(29-18)26(36)31-11-9-27(7-8-27)14-21(31)25(35)30-19(22(33)15-32)12-16-4-3-10-28-24(16)34;1-36-22-6-2-5-17-16(22)11-19(28-17)25(35)30-14-26(7-8-26)12-20(30)24(34)29-18(21(32)13-31)10-15-4-3-9-27-23(15)33;1-38-21-6-2-5-16-15(21)10-18(30-16)24(37)32-11-14(25(26,27)28)9-19(32)23(36)31-17(20(34)12-33)8-13-4-3-7-29-22(13)35/h2-4,6-8,10,12,15,19-20,23,25,31,34H,5,9,11,13-14,16-17H2,1H3,(H,32,37);5,9,11,13,16-18,21,26,29,32H,2-4,6-8,10,12,14-15H2,1H3,(H,30,35);2,5-6,13,16,19,21,29,32H,3-4,7-12,14-15H2,1H3,(H,28,34)(H,30,35);2,5-6,11,15,18,20,28,31H,3-4,7-10,12-14H2,1H3,(H,27,33)(H,29,34);2,5-6,10,13-14,17,19,30,33H,3-4,7-9,11-12H2,1H3,(H,29,35)(H,31,36)/t19-,20+,23-,25-;16-,17-,18-,21-,26-;16-,19-,21-;15-,18-,20-;13-,14+,17-,19-/m00000/s1
InChIKeyGTKATZCTJMNVMA-BBNQGPKJSA-N
MW2586.89 g/mol
LogP9.78
Rot. Bonds41

About (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 163595899) has the molecular formula C136H163F3N18O30 and a molecular weight of 2586.89 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID163595899
Molecular FormulaC136H163F3N18O30
Molecular Weight2586.89 g/mol
Exact Mass2585.17
IUPAC Name(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CC4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3CCC4(CC4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=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]3CCCCC3=O)C(=O)CO)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)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H](c4ccccc4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)CO)cc12
InChIInChI=1S/C30H33N3O6.C28H35N3O6.C27H34N4O6.C26H32N4O6.C25H29F3N4O6/c1-39-28-12-6-10-22-21(28)15-24(31-22)30(38)33-16-20(18-7-3-2-4-8-18)14-25(33)29(37)32-23(27(36)17-34)13-19-9-5-11-26(19)35;1-37-25-11-5-9-20-19(25)13-22(29-20)28(36)31-14-17-7-4-8-18(17)26(31)27(35)30-21(24(34)15-32)12-16-6-2-3-10-23(16)33;1-37-23-6-2-5-18-17(23)13-20(29-18)26(36)31-11-9-27(7-8-27)14-21(31)25(35)30-19(22(33)15-32)12-16-4-3-10-28-24(16)34;1-36-22-6-2-5-17-16(22)11-19(28-17)25(35)30-14-26(7-8-26)12-20(30)24(34)29-18(21(32)13-31)10-15-4-3-9-27-23(15)33;1-38-21-6-2-5-16-15(21)10-18(30-16)24(37)32-11-14(25(26,27)28)9-19(32)23(36)31-17(20(34)12-33)8-13-4-3-7-29-22(13)35/h2-4,6-8,10,12,15,19-20,23,25,31,34H,5,9,11,13-14,16-17H2,1H3,(H,32,37);5,9,11,13,16-18,21,26,29,32H,2-4,6-8,10,12,14-15H2,1H3,(H,30,35);2,5-6,13,16,19,21,29,32H,3-4,7-12,14-15H2,1H3,(H,28,34)(H,30,35);2,5-6,11,15,18,20,28,31H,3-4,7-10,12-14H2,1H3,(H,27,33)(H,29,34);2,5-6,10,13-14,17,19,30,33H,3-4,7-9,11-12H2,1H3,(H,29,35)(H,31,36)/t19-,20+,23-,25-;16-,17-,18-,21-,26-;16-,19-,21-;15-,18-,20-;13-,14+,17-,19-/m00000/s1
InChIKeyGTKATZCTJMNVMA-BBNQGPKJSA-N
XLogP9.78
TPSA680.09 Ų
H-Bond Donors18
H-Bond Acceptors30
Rotatable Bonds41
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002586.89
LogP ≤ 59.78
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1030

Analyze (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 163595899) is (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4(CC4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)CO)cc12.COc1cccc2[nH]c(C(=O)N3CCC4(CC4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=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]3CCCCC3=O)C(=O)CO)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)CO)cc12.COc1cccc2[nH]c(C(=O)N3C[C@H](c4ccccc4)C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(=O)CO)cc12.
What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is GTKATZCTJMNVMA-BBNQGPKJSA-N. The full InChI is InChI=1S/C30H33N3O6.C28H35N3O6.C27H34N4O6.C26H32N4O6.C25H29F3N4O6/c1-39-28-12-6-10-22-21(28)15-24(31-22)30(38)33-16-20(18-7-3-2-4-8-18)14-25(33)29(37)32-23(27(36)17-34)13-19-9-5-11-26(19)35;1-37-25-11-5-9-20-19(25)13-22(29-20)28(36)31-14-17-7-4-8-18(17)26(31)27(35)30-21(24(34)15-32)12-16-6-2-3-10-23(16)33;1-37-23-6-2-5-18-17(23)13-20(29-18)26(36)31-11-9-27(7-8-27)14-21(31)25(35)30-19(22(33)15-32)12-16-4-3-10-28-24(16)34;1-36-22-6-2-5-17-16(22)11-19(28-17)25(35)30-14-26(7-8-26)12-20(30)24(34)29-18(21(32)13-31)10-15-4-3-9-27-23(15)33;1-38-21-6-2-5-16-15(21)10-18(30-16)24(37)32-11-14(25(26,27)28)9-19(32)23(36)31-17(20(34)12-33)8-13-4-3-7-29-22(13)35/h2-4,6-8,10,12,15,19-20,23,25,31,34H,5,9,11,13-14,16-17H2,1H3,(H,32,37);5,9,11,13,16-18,21,26,29,32H,2-4,6-8,10,12,14-15H2,1H3,(H,30,35);2,5-6,13,16,19,21,29,32H,3-4,7-12,14-15H2,1H3,(H,28,34)(H,30,35);2,5-6,11,15,18,20,28,31H,3-4,7-10,12-14H2,1H3,(H,27,33)(H,29,34);2,5-6,10,13-14,17,19,30,33H,3-4,7-9,11-12H2,1H3,(H,29,35)(H,31,36)/t19-,20+,23-,25-;16-,17-,18-,21-,26-;16-,19-,21-;15-,18-,20-;13-,14+,17-,19-/m00000/s1.
What are the key properties of (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 2586.89 g/mol, XLogP of 9.78, 41 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclohexyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-hydroxy-3-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-phenylpyrrolidine-2-carboxamide;(6S)-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;(7S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-6-(4-methoxy-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-7-carboxamide;(2S,4R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163595899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).