(1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide

C150H168Br4N28O16 — CID 157248688

IUPAC(1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC/C=C/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)CCCCCC/C=C\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)CCCCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C38H44BrN7O4.C38H42BrN7O4.C37H42BrN7O4.C37H40BrN7O4/c2*1-23-12-13-32(39)42-36(23)43-37(49)30-17-38-18-31(38)46(30)33(48)21-45-35-26(11-9-7-5-4-6-8-10-14-50-22-38)15-27(28-19-40-25(3)41-20-28)16-29(35)34(44-45)24(2)47;2*1-22-11-12-31(38)41-35(22)42-36(48)29-16-37-17-30(37)45(29)32(47)20-44-34-25(10-8-6-4-5-7-9-13-49-21-37)14-26(27-18-39-24(3)40-19-27)15-28(34)33(43-44)23(2)46/h12-13,15-16,19-20,30-31H,4-11,14,17-18,21-22H2,1-3H3,(H,42,43,49);8,10,12-13,15-16,19-20,30-31H,4-7,9,11,14,17-18,21-22H2,1-3H3,(H,42,43,49);11-12,14-15,18-19,29-30H,4-10,13,16-17,20-21H2,1-3H3,(H,41,42,48);7,9,11-12,14-15,18-19,29-30H,4-6,8,10,13,16-17,20-21H2,1-3H3,(H,41,42,48)/b;10-8-;;9-7+/t2*30-,31+,38-;2*29-,30+,37-/m0000/s1
InChIKeyAWBWOSHQWRNIDS-HPTVEPOYSA-N
MW2938.79 g/mol
LogP25.86
Rot. Bonds16

About (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide

(1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide (PubChem CID 157248688) has the molecular formula C150H168Br4N28O16 and a molecular weight of 2938.79 g/mol. Its IUPAC name is (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide.

Molecular Properties

Compound Name(1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide
PubChem CID157248688
Molecular FormulaC150H168Br4N28O16
Molecular Weight2938.79 g/mol
Exact Mass2932.99
IUPAC Name(1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC/C=C/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)CCCCCC/C=C\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)CCCCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C38H44BrN7O4.C38H42BrN7O4.C37H42BrN7O4.C37H40BrN7O4/c2*1-23-12-13-32(39)42-36(23)43-37(49)30-17-38-18-31(38)46(30)33(48)21-45-35-26(11-9-7-5-4-6-8-10-14-50-22-38)15-27(28-19-40-25(3)41-20-28)16-29(35)34(44-45)24(2)47;2*1-22-11-12-31(38)41-35(22)42-36(48)29-16-37-17-30(37)45(29)32(47)20-44-34-25(10-8-6-4-5-7-9-13-49-21-37)14-26(27-18-39-24(3)40-19-27)15-28(34)33(43-44)23(2)46/h12-13,15-16,19-20,30-31H,4-11,14,17-18,21-22H2,1-3H3,(H,42,43,49);8,10,12-13,15-16,19-20,30-31H,4-7,9,11,14,17-18,21-22H2,1-3H3,(H,42,43,49);11-12,14-15,18-19,29-30H,4-10,13,16-17,20-21H2,1-3H3,(H,41,42,48);7,9,11-12,14-15,18-19,29-30H,4-6,8,10,13,16-17,20-21H2,1-3H3,(H,41,42,48)/b;10-8-;;9-7+/t2*30-,31+,38-;2*29-,30+,37-/m0000/s1
InChIKeyAWBWOSHQWRNIDS-HPTVEPOYSA-N
XLogP25.86
TPSA528.80 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds16
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002938.79
LogP ≤ 525.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide with MolForge

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Related Compounds

US11084800, Cpd No. 484
CID 135317841
US11084800, Cpd No. 429
CID 135318138
US11053253, Cmp No. T-157
CID 146951337
US11053253, Cmp No. T-173
CID 147400025
US11053253, Cmp No. T-102
CID 148655807
US11053253, Cmp No. T-106
CID 148997238
US11053253, Cmp No. T-120
CID 152834427
US11053253, Cmp No. T-195
CID 153306478
US11053253, Cmp No. T-172
CID 153306510
US11053253, Cmp No. T-101
CID 153306722
US11053253, Cmp No. T-89
CID 153306757
US11053253, Cmp No. T-194
CID 153306863

Frequently Asked Questions

What is the IUPAC name of (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide?
The IUPAC name of (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide (CID 157248688) is (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide.
What is the SMILES notation for (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide?
The canonical SMILES for (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC/C=C/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)CCCCCC/C=C\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)CCCCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide?
The InChIKey is AWBWOSHQWRNIDS-HPTVEPOYSA-N. The full InChI is InChI=1S/C38H44BrN7O4.C38H42BrN7O4.C37H42BrN7O4.C37H40BrN7O4/c2*1-23-12-13-32(39)42-36(23)43-37(49)30-17-38-18-31(38)46(30)33(48)21-45-35-26(11-9-7-5-4-6-8-10-14-50-22-38)15-27(28-19-40-25(3)41-20-28)16-29(35)34(44-45)24(2)47;2*1-22-11-12-31(38)41-35(22)42-36(48)29-16-37-17-30(37)45(29)32(47)20-44-34-25(10-8-6-4-5-7-9-13-49-21-37)14-26(27-18-39-24(3)40-19-27)15-28(34)33(43-44)23(2)46/h12-13,15-16,19-20,30-31H,4-11,14,17-18,21-22H2,1-3H3,(H,42,43,49);8,10,12-13,15-16,19-20,30-31H,4-7,9,11,14,17-18,21-22H2,1-3H3,(H,42,43,49);11-12,14-15,18-19,29-30H,4-10,13,16-17,20-21H2,1-3H3,(H,41,42,48);7,9,11-12,14-15,18-19,29-30H,4-6,8,10,13,16-17,20-21H2,1-3H3,(H,41,42,48)/b;10-8-;;9-7+/t2*30-,31+,38-;2*29-,30+,37-/m0000/s1.
What are the key properties of (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide?
(1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide has a molecular weight of 2938.79 g/mol, XLogP of 25.86, 16 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5E,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-5,12(27),13,15,17-pentaene-26-carboxamide;(1S,23R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-14-(2-methylpyrimidin-5-yl)-21-oxo-3-oxa-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide;(1S,5Z,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-5,13(28),14,16,18-pentaene-27-carboxamide;(1S,24R,27S)-18-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-15-(2-methylpyrimidin-5-yl)-22-oxo-3-oxa-19,20,23-triazapentacyclo[21.2.2.113,17.01,24.020,28]octacosa-13(28),14,16,18-tetraene-27-carboxamide is sourced from PubChem (CID 157248688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).