(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide

C64H72Br2N12O12 — CID 160773270

About (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide

(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide (PubChem CID 160773270) has the molecular formula C64H72Br2N12O12 and a molecular weight of 1361.16 g/mol. Its IUPAC name is (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide.

Molecular Properties

• Compound Name: (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide
• PubChem CID: 160773270
• Molecular Formula: C64H72Br2N12O12
• Molecular Weight: 1361.16 g/mol
• Exact Mass: 1358.38
• IUPAC Name: (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide
• SMILES: CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCCC=CCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C32H37BrN6O6.C32H35BrN6O6/c2*1-19-8-11-26(33)35-29(19)36-30(42)24-15-32-16-25(32)39(24)27(41)17-38-23-14-21(9-10-22(23)28(37-38)20(2)40)34-31(43)45-13-7-5-3-4-6-12-44-18-32/h8-11,14,24-25H,3-7,12-13,15-18H2,1-2H3,(H,34,43)(H,35,36,42);4,6,8-11,14,24-25H,3,5,7,12-13,15-18H2,1-2H3,(H,34,43)(H,35,36,42)/t2*24-,25+,32-/m00/s1
• InChIKey: RZPJNTMHZIFPIB-FTWLTRNESA-N
• XLogP: 10.24
• TPSA: 289.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.16
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide?

The IUPAC name of (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide (CID 160773270) is (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide.

What is the SMILES notation for (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide?

The canonical SMILES for (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide is CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCCC=CCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCCCCCOC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide?

The InChIKey is RZPJNTMHZIFPIB-FTWLTRNESA-N. The full InChI is InChI=1S/C32H37BrN6O6.C32H35BrN6O6/c2*1-19-8-11-26(33)35-29(19)36-30(42)24-15-32-16-25(32)39(24)27(41)17-38-23-14-21(9-10-22(23)28(37-38)20(2)40)34-31(43)45-13-7-5-3-4-6-12-44-18-32/h8-11,14,24-25H,3-7,12-13,15-18H2,1-2H3,(H,34,43)(H,35,36,42);4,6,8-11,14,24-25H,3,5,7,12-13,15-18H2,1-2H3,(H,34,43)(H,35,36,42)/t2*24-,25+,32-/m00/s1.

What are the key properties of (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide?

(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide has a molecular weight of 1361.16 g/mol, XLogP of 10.24, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-11,20(27),21,23(26),24-pentaene-29-carboxamide;(5R,7S,29S)-24-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-3,18-dioxo-9,17-dioxa-1,4,19,25-tetrazapentacyclo[18.5.2.24,7.05,7.023,26]nonacosa-20(27),21,23(26),24-tetraene-29-carboxamide is sourced from PubChem (CID 160773270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).