(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide

C37H43BrN8O5 — CID 147845342

IUPAC(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C(O)C(O)CCCCCN(C)C[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H43BrN8O5/c1-20-9-10-30(38)41-35(20)42-36(51)27-14-37-15-29(37)46(27)31(49)18-45-33-25(32(43-45)21(2)47)12-23(24-16-39-22(3)40-17-24)13-26(33)34(50)28(48)8-6-5-7-11-44(4)19-37/h9-10,12-13,16-17,27-29,34,48,50H,5-8,11,14-15,18-19H2,1-4H3,(H,41,42,51)/t27-,28?,29+,34?,37-/m0/s1
InChIKeyHTTZDWXQBMUPBM-ZKFZDWIOSA-N
MW759.71 g/mol
LogP4.37
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide (PubChem CID 147845342) has the molecular formula C37H43BrN8O5 and a molecular weight of 759.71 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide
PubChem CID147845342
Molecular FormulaC37H43BrN8O5
Molecular Weight759.71 g/mol
Exact Mass758.25
IUPAC Name(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C(O)C(O)CCCCCN(C)C[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C37H43BrN8O5/c1-20-9-10-30(38)41-35(20)42-36(51)27-14-37-15-29(37)46(27)31(49)18-45-33-25(32(43-45)21(2)47)12-23(24-16-39-22(3)40-17-24)13-26(33)34(50)28(48)8-6-5-7-11-44(4)19-37/h9-10,12-13,16-17,27-29,34,48,50H,5-8,11,14-15,18-19H2,1-4H3,(H,41,42,51)/t27-,28?,29+,34?,37-/m0/s1
InChIKeyHTTZDWXQBMUPBM-ZKFZDWIOSA-N
XLogP4.37
TPSA166.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.71
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide (CID 147845342) is (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C(O)C(O)CCCCCN(C)C[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide?
The InChIKey is HTTZDWXQBMUPBM-ZKFZDWIOSA-N. The full InChI is InChI=1S/C37H43BrN8O5/c1-20-9-10-30(38)41-35(20)42-36(51)27-14-37-15-29(37)46(27)31(49)18-45-33-25(32(43-45)21(2)47)12-23(24-16-39-22(3)40-17-24)13-26(33)34(50)28(48)8-6-5-7-11-44(4)19-37/h9-10,12-13,16-17,27-29,34,48,50H,5-8,11,14-15,18-19H2,1-4H3,(H,41,42,51)/t27-,28?,29+,34?,37-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide has a molecular weight of 759.71 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-9,10-dihydroxy-3-methyl-13-(2-methylpyrimidin-5-yl)-20-oxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraene-25-carboxamide is sourced from PubChem (CID 147845342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).