(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),16(31),17,19,21-heptaene-30-carboxamide

C41H43BrN8O4 — CID 153306860

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),16(31),17,19,21-heptaene-30-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C41H43BrN8O4/c1-24-14-15-34(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/h9,12-17,20-21,32-33H,4-8,10-11,18-19,22-23H2,1-3H3,(H,46,47,53)/t32-,33+,41-/m0/s1
InChIKeyXVCUMXLUKPWYGF-RMXBKTSFSA-N
MW791.75 g/mol
LogP6.99
Rot. Bonds4

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),16(31),17,19,21-heptaene-30-carboxamide

(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),16(31),17,19,21-heptaene-30-carboxamide (PubChem CID 153306860) has the molecular formula C41H43BrN8O4 and a molecular weight of 791.75 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),16(31),17,19,21-heptaene-30-carboxamide.

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),16(31),17,19,21-heptaene-30-carboxamide
PubChem CID153306860
Molecular FormulaC41H43BrN8O4
Molecular Weight791.75 g/mol
Exact Mass790.26
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),16(31),17,19,21-heptaene-30-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C41H43BrN8O4/c1-24-14-15-34(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/h9,12-17,20-21,32-33H,4-8,10-11,18-19,22-23H2,1-3H3,(H,46,47,53)/t32-,33+,41-/m0/s1
InChIKeyXVCUMXLUKPWYGF-RMXBKTSFSA-N
XLogP6.99
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.75
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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),16(31),17,19,21-heptaene-30-carboxamide with MolForge

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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),16(31),17,19,21-heptaene-30-carboxamide?
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),16(31),17,19,21-heptaene-30-carboxamide (CID 153306860) 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),16(31),17,19,21-heptaene-30-carboxamide.
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),16(31),17,19,21-heptaene-30-carboxamide?
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),16(31),17,19,21-heptaene-30-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
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),16(31),17,19,21-heptaene-30-carboxamide?
The InChIKey is XVCUMXLUKPWYGF-RMXBKTSFSA-N. The full InChI is InChI=1S/C41H43BrN8O4/c1-24-14-15-34(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/h9,12-17,20-21,32-33H,4-8,10-11,18-19,22-23H2,1-3H3,(H,46,47,53)/t32-,33+,41-/m0/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),16(31),17,19,21-heptaene-30-carboxamide?
(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),16(31),17,19,21-heptaene-30-carboxamide has a molecular weight of 791.75 g/mol, XLogP of 6.99, 4 rotatable bonds, 1 hydrogen bond donors, and 10 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),16(31),17,19,21-heptaene-30-carboxamide is sourced from PubChem (CID 153306860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).