(1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C36H39BrN8O4 — CID 153271255

About (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 153271255) has the molecular formula C36H39BrN8O4 and a molecular weight of 727.66 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

• Compound Name: (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
• PubChem CID: 153271255
• Molecular Formula: C36H39BrN8O4
• Molecular Weight: 727.66 g/mol
• Exact Mass: 726.23
• IUPAC Name: (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cc(C)cc(Br)n4)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C36H39BrN8O4/c1-20-10-29(37)41-30(11-20)42-35(49)27-14-36-15-28(36)45(27)32(48)18-44-34-23(8-6-4-5-7-9-31(47)40-19-36)12-24(25-16-38-22(3)39-17-25)13-26(34)33(43-44)21(2)46/h10-13,16-17,27-28H,4-9,14-15,18-19H2,1-3H3,(H,40,47)(H,41,42,49)/t27-,28+,36-/m0/s1
• InChIKey: WXECNEPKJACKKJ-DJSUPVAQSA-N
• XLogP: 5.09
• TPSA: 152.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.66
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
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 (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The IUPAC name of (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153271255) is (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

What is the SMILES notation for (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The canonical SMILES for (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cc(C)cc(Br)n4)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The InChIKey is WXECNEPKJACKKJ-DJSUPVAQSA-N. The full InChI is InChI=1S/C36H39BrN8O4/c1-20-10-29(37)41-30(11-20)42-35(49)27-14-36-15-28(36)45(27)32(48)18-44-34-23(8-6-4-5-7-9-31(47)40-19-36)12-24(25-16-38-22(3)39-17-25)13-26(34)33(43-44)21(2)46/h10-13,16-17,27-28H,4-9,14-15,18-19H2,1-3H3,(H,40,47)(H,41,42,49)/t27-,28+,36-/m0/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

(1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 727.66 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-N-(6-bromo-4-methyl-2-pyridinyl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 153271255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).