(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

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-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-20(27),21,23(26),24-tetraene-29-carboxamide (PubChem CID 153306705) has the molecular formula C32H37BrN6O6 and a molecular weight of 681.59 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-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-20(27),21,23(26),24-tetraene-29-carboxamide
PubChem CID	153306705
Molecular Formula	C32H37BrN6O6
Molecular Weight	681.59 g/mol
Exact Mass	680.20
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-20(27),21,23(26),24-tetraene-29-carboxamide
SMILES	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/c1-19-8-11-26(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)/t24-,25+,32-/m0/s1
InChIKey	LCZBAMPIHBGGME-UNTHUGQZSA-N
XLogP	5.23
TPSA	144.75 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	3
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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-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-20(27),21,23(26),24-tetraene-29-carboxamide (CID 153306705) 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-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-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-20(27),21,23(26),24-tetraene-29-carboxamide is 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-20(27),21,23(26),24-tetraene-29-carboxamide?

The InChIKey is LCZBAMPIHBGGME-UNTHUGQZSA-N. The full InChI is InChI=1S/C32H37BrN6O6/c1-19-8-11-26(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)/t24-,25+,32-/m0/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-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-20(27),21,23(26),24-tetraene-29-carboxamide has a molecular weight of 681.59 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 9 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-20(27),21,23(26),24-tetraene-29-carboxamide is sourced from PubChem (CID 153306705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).