(1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one

C156H174Br2N30O15 — CID 158008349

IUPAC(1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CCC1CCCC[C@@]23C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(c54)Cc4nnc1o4)[C@@H]2C3.CCC1NCc2cc(-c3cnc(C)nc3)cc3c(C(C)=O)nn(c23)CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@]3(C[C@@H]23)CN2CCC[C@H]2c2nnc1o2
InChIInChI=1S/C40H43BrN10O4.C39H41BrN8O4.C39H46N6O3.C38H44N6O4/c1-5-28-38-46-47-39(55-38)30-7-6-10-49(30)20-40-14-31(32(53)13-29-21(2)8-9-34(41)45-29)51(33(40)15-40)35(54)19-50-37-25(16-44-28)11-24(26-17-42-23(4)43-18-26)12-27(37)36(48-50)22(3)52;1-5-24-8-6-7-11-39-16-30(31(50)15-29-21(2)9-10-33(40)43-29)48(32(39)17-39)35(51)20-47-37-26(14-34-44-45-38(24)52-34)12-25(27-18-41-23(4)42-19-27)13-28(37)36(46-47)22(3)49;1-24-13-14-25(2)42-32(24)18-34(47)33-19-39-15-11-9-7-5-6-8-10-12-28-16-29(30-21-40-27(4)41-22-30)17-31-37(26(3)46)43-44(38(28)31)23-36(48)45(33)35(39)20-39;1-23-11-12-24(2)41-31(23)16-33(46)32-17-38-18-34(38)44(32)35(47)21-43-37-27(10-8-6-5-7-9-13-48-22-38)14-28(29-19-39-26(4)40-20-29)15-30(37)36(42-43)25(3)45/h8-9,11-12,17-18,28,30-31,33,44H,5-7,10,13-16,19-20H2,1-4H3;9-10,12-13,18-19,24,30,32H,5-8,11,14-17,20H2,1-4H3;13-14,16-17,21-22,33,35H,5-12,15,18-20,23H2,1-4H3;11-12,14-15,19-20,32,34H,5-10,13,16-18,21-22H2,1-4H3/t28?,30-,31-,33+,40-;24?,30-,32+,39-;33-,35+,39-;32-,34+,38-/m0000/s1
InChIKeyFEOQYNNTORUEHV-ICUQALSRSA-N
MW2869.11 g/mol
LogP24.67
Rot. Bonds22

About (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one

(1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (PubChem CID 158008349) has the molecular formula C156H174Br2N30O15 and a molecular weight of 2869.11 g/mol. Its IUPAC name is (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one.

Molecular Properties

Compound Name(1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
PubChem CID158008349
Molecular FormulaC156H174Br2N30O15
Molecular Weight2869.11 g/mol
Exact Mass2865.21
IUPAC Name(1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CCC1CCCC[C@@]23C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(c54)Cc4nnc1o4)[C@@H]2C3.CCC1NCc2cc(-c3cnc(C)nc3)cc3c(C(C)=O)nn(c23)CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@]3(C[C@@H]23)CN2CCC[C@H]2c2nnc1o2
InChIInChI=1S/C40H43BrN10O4.C39H41BrN8O4.C39H46N6O3.C38H44N6O4/c1-5-28-38-46-47-39(55-38)30-7-6-10-49(30)20-40-14-31(32(53)13-29-21(2)8-9-34(41)45-29)51(33(40)15-40)35(54)19-50-37-25(16-44-28)11-24(26-17-42-23(4)43-18-26)12-27(37)36(48-50)22(3)52;1-5-24-8-6-7-11-39-16-30(31(50)15-29-21(2)9-10-33(40)43-29)48(32(39)17-39)35(51)20-47-37-26(14-34-44-45-38(24)52-34)12-25(27-18-41-23(4)42-19-27)13-28(37)36(46-47)22(3)49;1-24-13-14-25(2)42-32(24)18-34(47)33-19-39-15-11-9-7-5-6-8-10-12-28-16-29(30-21-40-27(4)41-22-30)17-31-37(26(3)46)43-44(38(28)31)23-36(48)45(33)35(39)20-39;1-23-11-12-24(2)41-31(23)16-33(46)32-17-38-18-34(38)44(32)35(47)21-43-37-27(10-8-6-5-7-9-13-48-22-38)14-28(29-19-39-26(4)40-20-29)15-30(37)36(42-43)25(3)45/h8-9,11-12,17-18,28,30-31,33,44H,5-7,10,13-16,19-20H2,1-4H3;9-10,12-13,18-19,24,30,32H,5-8,11,14-17,20H2,1-4H3;13-14,16-17,21-22,33,35H,5-12,15,18-20,23H2,1-4H3;11-12,14-15,19-20,32,34H,5-10,13,16-18,21-22H2,1-4H3/t28?,30-,31-,33+,40-;24?,30-,32+,39-;33-,35+,39-;32-,34+,38-/m0000/s1
InChIKeyFEOQYNNTORUEHV-ICUQALSRSA-N
XLogP24.67
TPSA546.10 Ų
H-Bond Donors1
H-Bond Acceptors41
Rotatable Bonds22
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002869.11
LogP ≤ 524.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one 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

US11084800, Cpd No. 484
CID 135317841
US11084800, Cpd No. 429
CID 135318138
US11084800, Cpd No. 197
CID 135317498
US11084800, Cpd No. 359
CID 135318030
US11084800, Cpd No. 189
CID 135318238
US11084800, Cpd No. 98
CID 135318673
US11084800, Cpd No. 93
CID 135318692
US11084800, Cpd No. 154
CID 135318883
US11084800, Cpd No. 360
CID 135319069
(S)-methyl 1-(5-(3-acetyl-1-(2-((1R,3S,5R)-3-((6-bromo-3-methylpyridin-2-yl)carbamoyl)-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-7-methyl-1H-indazol-5-yl)pyrimidin-2-yl)-24-(methoxycarbonyl)-3,12,21,26-tetraoxo-5,8,14,17-tetraoxa-2,11,20,25-tetraazatritetracontan-43-oate
CID 142420426
US11084800, Cpd No. 138
CID 142420427
US11084800, Cpd No. 391
CID 142420554

Frequently Asked Questions

What is the IUPAC name of (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
The IUPAC name of (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (CID 158008349) is (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one.
What is the SMILES notation for (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
The canonical SMILES for (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(C)ccc4C)N(C(=O)C2)[C@@H]1C3.CCC1CCCC[C@@]23C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(c54)Cc4nnc1o4)[C@@H]2C3.CCC1NCc2cc(-c3cnc(C)nc3)cc3c(C(C)=O)nn(c23)CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3C)C[C@]3(C[C@@H]23)CN2CCC[C@H]2c2nnc1o2.
What is the InChIKey of (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
The InChIKey is FEOQYNNTORUEHV-ICUQALSRSA-N. The full InChI is InChI=1S/C40H43BrN10O4.C39H41BrN8O4.C39H46N6O3.C38H44N6O4/c1-5-28-38-46-47-39(55-38)30-7-6-10-49(30)20-40-14-31(32(53)13-29-21(2)8-9-34(41)45-29)51(33(40)15-40)35(54)19-50-37-25(16-44-28)11-24(26-17-42-23(4)43-18-26)12-27(37)36(48-50)22(3)52;1-5-24-8-6-7-11-39-16-30(31(50)15-29-21(2)9-10-33(40)43-29)48(32(39)17-39)35(51)20-47-37-26(14-34-44-45-38(24)52-34)12-25(27-18-41-23(4)42-19-27)13-28(37)36(46-47)22(3)49;1-24-13-14-25(2)42-32(24)18-34(47)33-19-39-15-11-9-7-5-6-8-10-12-28-16-29(30-21-40-27(4)41-22-30)17-31-37(26(3)46)43-44(38(28)31)23-36(48)45(33)35(39)20-39;1-23-11-12-24(2)41-31(23)16-33(46)32-17-38-18-34(38)44(32)35(47)21-43-37-27(10-8-6-5-7-9-13-48-22-38)14-28(29-19-39-26(4)40-20-29)15-30(37)36(42-43)25(3)45/h8-9,11-12,17-18,28,30-31,33,44H,5-7,10,13-16,19-20H2,1-4H3;9-10,12-13,18-19,24,30,32H,5-8,11,14-17,20H2,1-4H3;13-14,16-17,21-22,33,35H,5-12,15,18-20,23H2,1-4H3;11-12,14-15,19-20,32,34H,5-10,13,16-18,21-22H2,1-4H3/t28?,30-,31-,33+,40-;24?,30-,32+,39-;33-,35+,39-;32-,34+,38-/m0000/s1.
What are the key properties of (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
(1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one has a molecular weight of 2869.11 g/mol, XLogP of 24.67, 22 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,26R,29S)-20-acetyl-29-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-ethyl-17-(2-methylpyrimidin-5-yl)-31-oxa-3,9,10,13,21,22,25-heptazaheptacyclo[23.2.2.18,11.115,19.01,26.03,7.022,30]hentriaconta-8,10,15(30),16,18,20-hexaen-24-one;(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-6-ethyl-14-(2-methylpyrimidin-5-yl)-28-oxa-8,9,18,19,22-pentazahexacyclo[20.2.2.17,10.112,16.01,23.019,27]octacosa-7,9,12(27),13,15,17-hexaen-21-one;(1S,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-3-oxa-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is sourced from PubChem (CID 158008349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).