(5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide

C35H36BrN7O5 — CID 153306567

IUPAC(5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide
SMILESCC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C\COC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C35H36BrN7O5/c1-20-8-9-30(36)39-33(20)40-34(46)27-14-35-15-29(35)43(27)31(45)18-42-26-13-28(48-11-7-5-4-6-10-47-19-35)24(23-16-37-22(3)38-17-23)12-25(26)32(41-42)21(2)44/h4,6,8-9,12-13,16-17,27,29H,5,7,10-11,14-15,18-19H2,1-3H3,(H,39,40,46)/b6-4-/t27-,29+,35-/m0/s1
InChIKeyKWLJLZRODYANPJ-YQFBIITISA-N
MW714.62 g/mol
LogP5.21
Rot. Bonds4

About (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide

(5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide (PubChem CID 153306567) has the molecular formula C35H36BrN7O5 and a molecular weight of 714.62 g/mol. Its IUPAC name is (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide.

Molecular Properties

Compound Name(5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide
PubChem CID153306567
Molecular FormulaC35H36BrN7O5
Molecular Weight714.62 g/mol
Exact Mass713.20
IUPAC Name(5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide
SMILESCC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C\COC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C35H36BrN7O5/c1-20-8-9-30(36)39-33(20)40-34(46)27-14-35-15-29(35)43(27)31(45)18-42-26-13-28(48-11-7-5-4-6-10-47-19-35)24(23-16-37-22(3)38-17-23)12-25(26)32(41-42)21(2)44/h4,6,8-9,12-13,16-17,27,29H,5,7,10-11,14-15,18-19H2,1-3H3,(H,39,40,46)/b6-4-/t27-,29+,35-/m0/s1
InChIKeyKWLJLZRODYANPJ-YQFBIITISA-N
XLogP5.21
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.62
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide?
The IUPAC name of (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide (CID 153306567) is (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide.
What is the SMILES notation for (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide?
The canonical SMILES for (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide is CC(=O)c1nn2c3cc(c(-c4cnc(C)nc4)cc13)OCCC/C=C\COC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide?
The InChIKey is KWLJLZRODYANPJ-YQFBIITISA-N. The full InChI is InChI=1S/C35H36BrN7O5/c1-20-8-9-30(36)39-33(20)40-34(46)27-14-35-15-29(35)43(27)31(45)18-42-26-13-28(48-11-7-5-4-6-10-47-19-35)24(23-16-37-22(3)38-17-23)12-25(26)32(41-42)21(2)44/h4,6,8-9,12-13,16-17,27,29H,5,7,10-11,14-15,18-19H2,1-3H3,(H,39,40,46)/b6-4-/t27-,29+,35-/m0/s1.
What are the key properties of (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide?
(5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide has a molecular weight of 714.62 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,11Z,26S)-21-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-18-(2-methylpyrimidin-5-yl)-3-oxo-9,16-dioxa-1,4,22-triazapentacyclo[15.5.2.24,7.05,7.020,23]hexacosa-11,17,19,21,23-pentaene-26-carboxamide is sourced from PubChem (CID 153306567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).