(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

C28H38N4O7S — CID 11146249

IUPAC(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C28H38N4O7S/c1-18(2)16-24-23(27(34)32-36)4-3-15-39-21-9-5-20(6-10-21)17-25(31-26(24)33)28(35)30-14-13-19-7-11-22(12-8-19)40(29,37)38/h5-12,18,23-25,36H,3-4,13-17H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)(H2,29,37,38)/t23-,24+,25-/m0/s1
InChIKeyOEJIEULFWRTIIG-GVAUOCQISA-N
MW574.70 g/mol
LogP1.68
Rot. Bonds8

About (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide (PubChem CID 11146249) has the molecular formula C28H38N4O7S and a molecular weight of 574.70 g/mol. Its IUPAC name is (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide.

Molecular Properties

Compound Name(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
PubChem CID11146249
Molecular FormulaC28H38N4O7S
Molecular Weight574.70 g/mol
Exact Mass574.25
IUPAC Name(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C28H38N4O7S/c1-18(2)16-24-23(27(34)32-36)4-3-15-39-21-9-5-20(6-10-21)17-25(31-26(24)33)28(35)30-14-13-19-7-11-22(12-8-19)40(29,37)38/h5-12,18,23-25,36H,3-4,13-17H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)(H2,29,37,38)/t23-,24+,25-/m0/s1
InChIKeyOEJIEULFWRTIIG-GVAUOCQISA-N
XLogP1.68
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The IUPAC name of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide (CID 11146249) is (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide.
What is the SMILES notation for (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The canonical SMILES for (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The InChIKey is OEJIEULFWRTIIG-GVAUOCQISA-N. The full InChI is InChI=1S/C28H38N4O7S/c1-18(2)16-24-23(27(34)32-36)4-3-15-39-21-9-5-20(6-10-21)17-25(31-26(24)33)28(35)30-14-13-19-7-11-22(12-8-19)40(29,37)38/h5-12,18,23-25,36H,3-4,13-17H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)(H2,29,37,38)/t23-,24+,25-/m0/s1.
What are the key properties of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide has a molecular weight of 574.70 g/mol, XLogP of 1.68, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-(4-sulfamoylphenyl)ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide is sourced from PubChem (CID 11146249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).