(5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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

C37H42BrN7O4 — CID 153306674

IUPAC(5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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
SMILESCC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCCCC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H42BrN7O4/c1-22-11-12-32(38)41-35(22)42-36(48)29-17-37-13-9-7-5-4-6-8-10-14-49-30-16-28-27(15-26(30)25-19-39-24(3)40-20-25)34(23(2)46)43-44(28)21-33(47)45(29)31(37)18-37/h11-12,15-16,19-20,29,31H,4-10,13-14,17-18,21H2,1-3H3,(H,41,42,48)/t29-,31+,37-/m0/s1
InChIKeyRHZIYEWNRTZPSE-ITODGKAWSA-N
MW728.69 g/mol
LogP6.98
Rot. Bonds4

About (5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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 153306674) has the molecular formula C37H42BrN7O4 and a molecular weight of 728.69 g/mol. Its IUPAC name is (5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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 CID153306674
Molecular FormulaC37H42BrN7O4
Molecular Weight728.69 g/mol
Exact Mass727.25
IUPAC Name(5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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
SMILESCC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCCCCCCCC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H42BrN7O4/c1-22-11-12-32(38)41-35(22)42-36(48)29-17-37-13-9-7-5-4-6-8-10-14-49-30-16-28-27(15-26(30)25-19-39-24(3)40-20-25)34(23(2)46)43-44(28)21-33(47)45(29)31(37)18-37/h11-12,15-16,19-20,29,31H,4-10,13-14,17-18,21H2,1-3H3,(H,41,42,48)/t29-,31+,37-/m0/s1
InChIKeyRHZIYEWNRTZPSE-ITODGKAWSA-N
XLogP6.98
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.69
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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 153306674) is (5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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]1C3.
What is the InChIKey of (5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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 RHZIYEWNRTZPSE-ITODGKAWSA-N. The full InChI is InChI=1S/C37H42BrN7O4/c1-22-11-12-32(38)41-35(22)42-36(48)29-17-37-13-9-7-5-4-6-8-10-14-49-30-16-28-27(15-26(30)25-19-39-24(3)40-20-25)34(23(2)46)43-44(28)21-33(47)45(29)31(37)18-37/h11-12,15-16,19-20,29,31H,4-10,13-14,17-18,21H2,1-3H3,(H,41,42,48)/t29-,31+,37-/m0/s1.
What are the key properties of (5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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 728.69 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,27S)-22-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-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 153306674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).