About (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
(5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 161492118) has the molecular formula C149H161Br4N25O21
and a molecular weight of 2957.70 g/mol. Its IUPAC name is (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
Frequently Asked Questions
What is the IUPAC name of (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 161492118) is (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCCCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Cc2nc(Br)ccc2C)C[C@@]2(COCC=C)C[C@@H]12.C=CCCCCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)nn2CC(=O)O.C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N[C@@H]1C2.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C/COC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C\COC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is WFTAYIGXFNCXNQ-ZQDPHYOKSA-N. The full InChI is InChI=1S/C39H43BrN6O5.2C36H37BrN6O5.C22H24N4O4.C16H20BrN3O2/c1-6-8-9-10-14-51-34-17-31-29(15-28(34)27-20-41-26(5)42-21-27)38(25(4)47)44-45(31)22-37(49)46-32(18-39(19-35(39)46)23-50-13-7-2)33(48)16-30-24(3)11-12-36(40)43-30;2*1-21-8-9-33(37)40-27(21)13-30(45)29-15-36-16-32(36)43(29)34(46)19-42-28-14-31(48-11-7-5-4-6-10-47-20-36)25(24-17-38-23(3)39-18-24)12-26(28)35(41-42)22(2)44;1-4-5-6-7-8-30-20-10-19-18(9-17(20)16-11-23-15(3)24-12-16)22(14(2)27)25-26(19)13-21(28)29;1-3-6-22-9-16-7-11(18-12(16)8-16)15(21)20-14-10(2)4-5-13(17)19-14/h6-7,11-12,15,17,20-21,32,35H,1-2,8-10,13-14,16,18-19,22-23H2,3-5H3;2*4,6,8-9,12,14,17-18,29,32H,5,7,10-11,13,15-16,19-20H2,1-3H3;4,9-12H,1,5-8,13H2,2-3H3,(H,28,29);3-5,11-12,18H,1,6-9H2,2H3,(H,19,20,21)/b;6-4+;6-4-;;/t32-,35+,39-;2*29-,32+,36-;;11-,12+,16-/m000.0/s1.
What are the key properties of (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 2957.70 g/mol, XLogP of 23.59, 43 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,11Z,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;(5R,7S,11E,26S)-21-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-18-(2-methylpyrimidin-5-yl)-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaen-3-one;2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;1-[(1R,3S,5S)-2-[2-[3-acetyl-6-hex-5-enoxy-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-methyl-2-pyridinyl)ethanone;(1R,3S,5S)-N-(6-bromo-3-methyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 161492118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).