About [(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
[(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 (PubChem CID 163411053) has the molecular formula C117H145F2N18O24P
and a molecular weight of 2256.52 g/mol. Its IUPAC name is [(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.
Frequently Asked Questions
What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1.CCCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1.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)COP(C)(=O)O)cc12.COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)C(=O)NCc3ccccn3)CC4(F)F)cc12.
What is the InChIKey of [(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?
The InChIKey is AANDMJRCCNRDIZ-YIVXQSJXSA-N. The full InChI is InChI=1S/C32H34F2N6O6.C29H38N4O5.C28H37N4O8P.C28H36N4O5/c1-46-25-9-4-8-21-20(25)13-23(38-21)30(45)40-17-31(16-32(31,33)34)14-24(40)28(43)39-22(12-18-6-5-11-36-27(18)42)26(41)29(44)37-15-19-7-2-3-10-35-19;1-3-7-24(34)22(14-17-9-6-13-30-27(17)35)32-28(36)26-19-10-4-8-18(19)16-33(26)29(37)23-15-20-21(31-23)11-5-12-25(20)38-2;1-39-24-10-4-9-20-19(24)13-22(30-20)28(36)32-14-17-6-3-8-18(17)25(32)27(35)31-21(23(33)15-40-41(2,37)38)12-16-7-5-11-29-26(16)34;1-3-6-23(33)21(13-16-11-12-29-26(16)34)31-27(35)25-18-8-4-7-17(18)15-32(25)28(36)22-14-19-20(30-22)9-5-10-24(19)37-2/h2-4,7-10,13,18,22,24,38H,5-6,11-12,14-17H2,1H3,(H,36,42)(H,37,44)(H,39,43);5,11-12,15,17-19,22,26,31H,3-4,6-10,13-14,16H2,1-2H3,(H,30,35)(H,32,36);4,9-10,13,16-18,21,25,30H,3,5-8,11-12,14-15H2,1-2H3,(H,29,34)(H,31,35)(H,37,38);5,9-10,14,16-18,21,25,30H,3-4,6-8,11-13,15H2,1-2H3,(H,29,34)(H,31,35)/t18-,22-,24-,31-;17-,18-,19-,22-,26-;2*16-,17-,18-,21-,25-/m0000/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 2256.52 g/mol, XLogP of 10.30, 38 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163411053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).