(5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide

C38H44BrN7O4 — CID 170088299

About (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide

(5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide (PubChem CID 170088299) has the molecular formula C38H44BrN7O4 and a molecular weight of 742.72 g/mol. Its IUPAC name is (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide
• PubChem CID: 170088299
• Molecular Formula: C38H44BrN7O4
• Molecular Weight: 742.72 g/mol
• Exact Mass: 741.26
• IUPAC Name: (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide
• SMILES: CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCCCC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1[C@@H]3C
• InChI: InChI=1S/C38H44BrN7O4/c1-22-12-13-32(39)42-36(22)43-37(49)30-18-38-14-10-8-6-5-7-9-11-15-50-31-17-29-28(16-27(31)26-19-40-25(4)41-20-26)34(24(3)47)44-45(29)21-33(48)46(30)35(38)23(38)2/h12-13,16-17,19-20,23,30,35H,5-11,14-15,18,21H2,1-4H3,(H,42,43,49)/t23-,30-,35+,38-/m0/s1
• InChIKey: BURGZJLDGHTNEB-MOXMERSQSA-N
• XLogP: 7.23
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.72
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide?

The IUPAC name of (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide (CID 170088299) is (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide.

What is the SMILES notation for (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide?

The canonical SMILES for (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide is CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCCCC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1[C@@H]3C.

What is the InChIKey of (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide?

The InChIKey is BURGZJLDGHTNEB-MOXMERSQSA-N. The full InChI is InChI=1S/C38H44BrN7O4/c1-22-12-13-32(39)42-36(22)43-37(49)30-18-38-14-10-8-6-5-7-9-11-15-50-31-17-29-28(16-27(31)26-19-40-25(4)41-20-26)34(24(3)47)44-45(29)21-33(48)46(30)35(38)23(38)2/h12-13,16-17,19-20,23,30,35H,5-11,14-15,18,21H2,1-4H3,(H,42,43,49)/t23-,30-,35+,38-/m0/s1.

What are the key properties of (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide?

(5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide has a molecular weight of 742.72 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-6-methyl-19-(2-methylpyrimidin-5-yl)-3-oxo-17-oxa-1,4,23-triazapentacyclo[16.5.2.24,7.05,7.021,24]heptacosa-18,20,22,24-tetraene-27-carboxamide is sourced from PubChem (CID 170088299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).