(1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide

C38H43BrN8O4 — CID 166767062

IUPAC(1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NCC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)C1[C@@H]3C
InChIInChI=1S/C38H43BrN8O4/c1-21-11-12-30(39)43-36(21)44-37(51)29-17-38-13-14-40-31(49)10-8-6-5-7-9-25-15-26(27-18-41-24(4)42-19-27)16-28-33(23(3)48)45-46(34(25)28)20-32(50)47(29)35(38)22(38)2/h11-12,15-16,18-19,22,29,35H,5-10,13-14,17,20H2,1-4H3,(H,40,49)(H,43,44,51)/t22-,29-,35?,38-/m0/s1
InChIKeyMRWJMCPVKYUEHJ-UFDDIKNJSA-N
MW755.72 g/mol
LogP5.73
Rot. Bonds4

About (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide

(1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide (PubChem CID 166767062) has the molecular formula C38H43BrN8O4 and a molecular weight of 755.72 g/mol. Its IUPAC name is (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide.

Molecular Properties

Compound Name(1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide
PubChem CID166767062
Molecular FormulaC38H43BrN8O4
Molecular Weight755.72 g/mol
Exact Mass754.26
IUPAC Name(1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NCC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)C1[C@@H]3C
InChIInChI=1S/C38H43BrN8O4/c1-21-11-12-30(39)43-36(21)44-37(51)29-17-38-13-14-40-31(49)10-8-6-5-7-9-25-15-26(27-18-41-24(4)42-19-27)16-28-33(23(3)48)45-46(34(25)28)20-32(50)47(29)35(38)22(38)2/h11-12,15-16,18-19,22,29,35H,5-10,13-14,17,20H2,1-4H3,(H,40,49)(H,43,44,51)/t22-,29-,35?,38-/m0/s1
InChIKeyMRWJMCPVKYUEHJ-UFDDIKNJSA-N
XLogP5.73
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.72
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide?
The IUPAC name of (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide (CID 166767062) is (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide.
What is the SMILES notation for (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide?
The canonical SMILES for (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NCC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)C1[C@@H]3C.
What is the InChIKey of (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide?
The InChIKey is MRWJMCPVKYUEHJ-UFDDIKNJSA-N. The full InChI is InChI=1S/C38H43BrN8O4/c1-21-11-12-30(39)43-36(21)44-37(51)29-17-38-13-14-40-31(49)10-8-6-5-7-9-25-15-26(27-18-41-24(4)42-19-27)16-28-33(23(3)48)45-46(34(25)28)20-32(50)47(29)35(38)22(38)2/h11-12,15-16,18-19,22,29,35H,5-10,13-14,17,20H2,1-4H3,(H,40,49)(H,43,44,51)/t22-,29-,35?,38-/m0/s1.
What are the key properties of (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide?
(1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide has a molecular weight of 755.72 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,24R,26S)-17-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-24-methyl-14-(2-methylpyrimidin-5-yl)-5,21-dioxo-4,18,19,22-tetrazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-12(27),13,15,17-tetraene-26-carboxamide is sourced from PubChem (CID 166767062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).