(5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide

C38H44BrN7O4 — CID 148575633

IUPAC(5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide
SMILESCC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCCCCC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C38H44BrN7O4/c1-23-12-13-33(39)42-36(23)43-37(49)30-18-38-14-10-8-6-4-5-7-9-11-15-50-31-17-29-28(16-27(31)26-20-40-25(3)41-21-26)35(24(2)47)44-45(29)22-34(48)46(30)32(38)19-38/h12-13,16-17,20-21,30,32H,4-11,14-15,18-19,22H2,1-3H3,(H,42,43,49)/t30-,32+,38-/m0/s1
InChIKeyMXSUQZZUEWESMW-TVPNSHQNSA-N
MW742.72 g/mol
LogP7.37
Rot. Bonds4

About (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide

(5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide (PubChem CID 148575633) has the molecular formula C38H44BrN7O4 and a molecular weight of 742.72 g/mol. Its IUPAC name is (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide.

Molecular Properties

Compound Name(5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide
PubChem CID148575633
Molecular FormulaC38H44BrN7O4
Molecular Weight742.72 g/mol
Exact Mass741.26
IUPAC Name(5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide
SMILESCC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCCCCC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C38H44BrN7O4/c1-23-12-13-33(39)42-36(23)43-37(49)30-18-38-14-10-8-6-4-5-7-9-11-15-50-31-17-29-28(16-27(31)26-20-40-25(3)41-21-26)35(24(2)47)44-45(29)22-34(48)46(30)32(38)19-38/h12-13,16-17,20-21,30,32H,4-11,14-15,18-19,22H2,1-3H3,(H,42,43,49)/t30-,32+,38-/m0/s1
InChIKeyMXSUQZZUEWESMW-TVPNSHQNSA-N
XLogP7.37
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.72
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide?
The IUPAC name of (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide (CID 148575633) is (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide.
What is the SMILES notation for (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide?
The canonical SMILES for (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide is CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCCCCC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide?
The InChIKey is MXSUQZZUEWESMW-TVPNSHQNSA-N. The full InChI is InChI=1S/C38H44BrN7O4/c1-23-12-13-33(39)42-36(23)43-37(49)30-18-38-14-10-8-6-4-5-7-9-11-15-50-31-17-29-28(16-27(31)26-20-40-25(3)41-21-26)35(24(2)47)44-45(29)22-34(48)46(30)32(38)19-38/h12-13,16-17,20-21,30,32H,4-11,14-15,18-19,22H2,1-3H3,(H,42,43,49)/t30-,32+,38-/m0/s1.
What are the key properties of (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide?
(5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide has a molecular weight of 742.72 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,28S)-23-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-20-(2-methylpyrimidin-5-yl)-3-oxo-18-oxa-1,4,24-triazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-19,21,23,25-tetraene-28-carboxamide is sourced from PubChem (CID 148575633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).