(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione

C32H34BrN5O6 — CID 158158441

IUPAC(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione
SMILESCC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCC=CCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C32H34BrN5O6/c1-19-7-10-28(33)35-23(19)14-26(40)25-15-32-16-27(32)38(25)29(41)17-37-24-13-21(8-9-22(24)30(36-37)20(2)39)34-31(42)44-12-6-4-3-5-11-43-18-32/h3,5,7-10,13,25,27H,4,6,11-12,14-18H2,1-2H3,(H,34,42)/t25-,27+,32-/m0/s1
InChIKeyFVTOOYWNQLCGBY-HWSWFTITSA-N
MW664.56 g/mol
LogP4.79
Rot. Bonds4

About (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione

(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione (PubChem CID 158158441) has the molecular formula C32H34BrN5O6 and a molecular weight of 664.56 g/mol. Its IUPAC name is (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione.

Molecular Properties

Compound Name(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione
PubChem CID158158441
Molecular FormulaC32H34BrN5O6
Molecular Weight664.56 g/mol
Exact Mass663.17
IUPAC Name(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione
SMILESCC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCC=CCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C32H34BrN5O6/c1-19-7-10-28(33)35-23(19)14-26(40)25-15-32-16-27(32)38(25)29(41)17-37-24-13-21(8-9-22(24)30(36-37)20(2)39)34-31(42)44-12-6-4-3-5-11-43-18-32/h3,5,7-10,13,25,27H,4,6,11-12,14-18H2,1-2H3,(H,34,42)/t25-,27+,32-/m0/s1
InChIKeyFVTOOYWNQLCGBY-HWSWFTITSA-N
XLogP4.79
TPSA132.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione?
The IUPAC name of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione (CID 158158441) is (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione.
What is the SMILES notation for (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione?
The canonical SMILES for (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione is CC(=O)c1nn2c3cc(ccc13)NC(=O)OCCCC=CCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione?
The InChIKey is FVTOOYWNQLCGBY-HWSWFTITSA-N. The full InChI is InChI=1S/C32H34BrN5O6/c1-19-7-10-28(33)35-23(19)14-26(40)25-15-32-16-27(32)38(25)29(41)17-37-24-13-21(8-9-22(24)30(36-37)20(2)39)34-31(42)44-12-6-4-3-5-11-43-18-32/h3,5,7-10,13,25,27H,4,6,11-12,14-18H2,1-2H3,(H,34,42)/t25-,27+,32-/m0/s1.
What are the key properties of (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione?
(5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione has a molecular weight of 664.56 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,28S)-23-acetyl-28-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-9,16-dioxa-1,4,18,24-tetrazapentacyclo[17.5.2.24,7.05,7.022,25]octacosa-11,19(26),20,22(25),23-pentaene-3,17-dione is sourced from PubChem (CID 158158441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).