(1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide

C156H156Br2F8N32O17 — CID 158094014

IUPAC(1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC=CCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCc1cccc(c1)COC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COCC=CC(F)(F)C(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.Cc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCCC=CC3)C[C@@H]24)cn1
InChIInChI=1S/C43H46BrN7O4.C41H41BrN8O4.C36H33F5N8O5.C36H36F3N9O4/c1-26-14-15-37(44)47-41(26)48-42(54)35-19-43-20-36(43)51(35)38(53)23-50-40-31(13-8-6-4-5-7-10-29-11-9-12-30(16-29)24-55-25-43)17-32(33-21-45-28(3)46-22-33)18-34(40)39(49-50)27(2)52;1-24-14-15-34(42)46-39(24)47-40(53)32-18-41-19-33(41)50(32)36(52)22-49-38-27(10-7-5-4-6-8-11-30-12-9-13-35(45-30)54-23-41)16-28(29-20-43-26(3)44-21-29)17-31(38)37(48-49)25(2)51;1-18-5-6-26(36(39,40)41)45-31(18)46-32(52)25-11-34-12-27(34)49(25)28(51)15-48-30-22(16-54-8-4-7-35(37,38)33(53)44-17-34)9-21(23-13-42-20(3)43-14-23)10-24(30)29(47-48)19(2)50;1-19-9-10-26(36(37,38)39)44-33(19)45-34(52)25-13-35-14-27(35)48(25)29(50)17-47-31-21(7-5-3-4-6-8-28(49)43-18-35)11-22(23-15-41-20(2)42-16-23)12-24(31)30(46-47)32(40)51/h9,11-12,14-18,21-22,35-36H,4-8,10,13,19-20,23-25H2,1-3H3,(H,47,48,54);6,8-9,12-17,20-21,32-33H,4-5,7,10-11,18-19,22-23H2,1-3H3,(H,46,47,53);4-7,9-10,13-14,25,27H,8,11-12,15-17H2,1-3H3,(H,44,53)(H,45,46,52);3,5,9-12,15-16,25,27H,4,6-8,13-14,17-18H2,1-2H3,(H2,40,51)(H,43,49)(H,44,45,52)/t35-,36+,43-;32-,33+,41-;25-,27+,34-;25-,27+,35-/m0000/s1
InChIKeyFOLKMRMUXXRHPZ-KWQKKFNLSA-N
MW3062.96 g/mol
LogP23.08
Rot. Bonds16

About (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide

(1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide (PubChem CID 158094014) has the molecular formula C156H156Br2F8N32O17 and a molecular weight of 3062.96 g/mol. Its IUPAC name is (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide.

Molecular Properties

Compound Name(1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide
PubChem CID158094014
Molecular FormulaC156H156Br2F8N32O17
Molecular Weight3062.96 g/mol
Exact Mass3059.06
IUPAC Name(1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC=CCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCc1cccc(c1)COC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COCC=CC(F)(F)C(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.Cc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCCC=CC3)C[C@@H]24)cn1
InChIInChI=1S/C43H46BrN7O4.C41H41BrN8O4.C36H33F5N8O5.C36H36F3N9O4/c1-26-14-15-37(44)47-41(26)48-42(54)35-19-43-20-36(43)51(35)38(53)23-50-40-31(13-8-6-4-5-7-10-29-11-9-12-30(16-29)24-55-25-43)17-32(33-21-45-28(3)46-22-33)18-34(40)39(49-50)27(2)52;1-24-14-15-34(42)46-39(24)47-40(53)32-18-41-19-33(41)50(32)36(52)22-49-38-27(10-7-5-4-6-8-11-30-12-9-13-35(45-30)54-23-41)16-28(29-20-43-26(3)44-21-29)17-31(38)37(48-49)25(2)51;1-18-5-6-26(36(39,40)41)45-31(18)46-32(52)25-11-34-12-27(34)49(25)28(51)15-48-30-22(16-54-8-4-7-35(37,38)33(53)44-17-34)9-21(23-13-42-20(3)43-14-23)10-24(30)29(47-48)19(2)50;1-19-9-10-26(36(37,38)39)44-33(19)45-34(52)25-13-35-14-27(35)48(25)29(50)17-47-31-21(7-5-3-4-6-8-28(49)43-18-35)11-22(23-15-41-20(2)42-16-23)12-24(31)30(46-47)32(40)51/h9,11-12,14-18,21-22,35-36H,4-8,10,13,19-20,23-25H2,1-3H3,(H,47,48,54);6,8-9,12-17,20-21,32-33H,4-5,7,10-11,18-19,22-23H2,1-3H3,(H,46,47,53);4-7,9-10,13-14,25,27H,8,11-12,15-17H2,1-3H3,(H,44,53)(H,45,46,52);3,5,9-12,15-16,25,27H,4,6-8,13-14,17-18H2,1-2H3,(H2,40,51)(H,43,49)(H,44,45,52)/t35-,36+,43-;32-,33+,41-;25-,27+,34-;25-,27+,35-/m0000/s1
InChIKeyFOLKMRMUXXRHPZ-KWQKKFNLSA-N
XLogP23.08
TPSA616.68 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds16
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003062.96
LogP ≤ 523.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11053253, Cmp No. T-157
CID 146951337
US11053253, Cmp No. T-120
CID 152834427
US11084800, Cpd No. 449
CID 135317872
US11084800, Cpd No. 114
CID 142420399
US11053253, Cmp No. T-141
CID 147046405
US11053253, Cmp No. T-137
CID 147369317
US11053253, Cmp No. T-136
CID 147779876
US11053253, Cmp No. T-99
CID 148575633
US11053253, Cmp No. T-140
CID 149384565
US11053253, Cmp No. T-79
CID 153306480
US11053253, Cmp No. T-66
CID 153306552
US11053253, Cmp No. T-80
CID 153306567

Frequently Asked Questions

What is the IUPAC name of (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide?
The IUPAC name of (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide (CID 158094014) is (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide.
What is the SMILES notation for (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide?
The canonical SMILES for (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC=CCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCc1cccc(c1)COC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COCC=CC(F)(F)C(=O)NC[C@@]13C[C@@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.Cc1ncc(-c2cc3c4c(c2)c(C(N)=O)nn4CC(=O)N2[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(CNC(=O)CCCC=CC3)C[C@@H]24)cn1.
What is the InChIKey of (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide?
The InChIKey is FOLKMRMUXXRHPZ-KWQKKFNLSA-N. The full InChI is InChI=1S/C43H46BrN7O4.C41H41BrN8O4.C36H33F5N8O5.C36H36F3N9O4/c1-26-14-15-37(44)47-41(26)48-42(54)35-19-43-20-36(43)51(35)38(53)23-50-40-31(13-8-6-4-5-7-10-29-11-9-12-30(16-29)24-55-25-43)17-32(33-21-45-28(3)46-22-33)18-34(40)39(49-50)27(2)52;1-24-14-15-34(42)46-39(24)47-40(53)32-18-41-19-33(41)50(32)36(52)22-49-38-27(10-7-5-4-6-8-11-30-12-9-13-35(45-30)54-23-41)16-28(29-20-43-26(3)44-21-29)17-31(38)37(48-49)25(2)51;1-18-5-6-26(36(39,40)41)45-31(18)46-32(52)25-11-34-12-27(34)49(25)28(51)15-48-30-22(16-54-8-4-7-35(37,38)33(53)44-17-34)9-21(23-13-42-20(3)43-14-23)10-24(30)29(47-48)19(2)50;1-19-9-10-26(36(37,38)39)44-33(19)45-34(52)25-13-35-14-27(35)48(25)29(50)17-47-31-21(7-5-3-4-6-8-28(49)43-18-35)11-22(23-15-41-20(2)42-16-23)12-24(31)30(46-47)32(40)51/h9,11-12,14-18,21-22,35-36H,4-8,10,13,19-20,23-25H2,1-3H3,(H,47,48,54);6,8-9,12-17,20-21,32-33H,4-5,7,10-11,18-19,22-23H2,1-3H3,(H,46,47,53);4-7,9-10,13-14,25,27H,8,11-12,15-17H2,1-3H3,(H,44,53)(H,45,46,52);3,5,9-12,15-16,25,27H,4,6-8,13-14,17-18H2,1-2H3,(H2,40,51)(H,43,49)(H,44,45,52)/t35-,36+,43-;32-,33+,41-;25-,27+,34-;25-,27+,35-/m0000/s1.
What are the key properties of (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide?
(1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide has a molecular weight of 3062.96 g/mol, XLogP of 23.08, 16 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,27R,30S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-25-oxo-3-oxa-22,23,26,32-tetrazahexacyclo[24.2.2.14,8.116,20.01,27.023,31]dotriaconta-4,6,8(32),10,16(31),17,19,21-octaene-30-carboxamide;(1S,28R,31S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-19-(2-methylpyrimidin-5-yl)-26-oxo-3-oxa-23,24,27-triazahexacyclo[25.2.2.15,9.117,21.01,28.024,32]tritriaconta-5,7,9(33),17(32),18,20,22-heptaene-31-carboxamide;(1R,22R,25S)-16-acetyl-5,5-difluoro-13-(2-methylpyrimidin-5-yl)-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-9-oxa-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-6,11(26),12,14,16-pentaene-25-carboxamide;(1R,22R,25S)-13-(2-methylpyrimidin-5-yl)-25-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-16,25-dicarboxamide is sourced from PubChem (CID 158094014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).