(7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide

C22H33N3O5 — CID 10047708

IUPAC(7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
SMILESCNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C22H33N3O5/c1-14(2)12-18-17(21(27)25-29)6-4-5-11-30-16-9-7-15(8-10-16)13-19(22(28)23-3)24-20(18)26/h7-10,14,17-19,29H,4-6,11-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/t17-,18+,19-/m0/s1
InChIKeyBJOZETKUSDMMAN-OTWHNJEPSA-N
MW419.52 g/mol
LogP1.81
Rot. Bonds4

About (7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide

(7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide (PubChem CID 10047708) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is (7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide.

Molecular Properties

Compound Name(7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
PubChem CID10047708
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name(7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
SMILESCNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C22H33N3O5/c1-14(2)12-18-17(21(27)25-29)6-4-5-11-30-16-9-7-15(8-10-16)13-19(22(28)23-3)24-20(18)26/h7-10,14,17-19,29H,4-6,11-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/t17-,18+,19-/m0/s1
InChIKeyBJOZETKUSDMMAN-OTWHNJEPSA-N
XLogP1.81
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide?
The IUPAC name of (7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide (CID 10047708) is (7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide.
What is the SMILES notation for (7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide?
The canonical SMILES for (7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide is CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of (7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide?
The InChIKey is BJOZETKUSDMMAN-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-14(2)12-18-17(21(27)25-29)6-4-5-11-30-16-9-7-15(8-10-16)13-19(22(28)23-3)24-20(18)26/h7-10,14,17-19,29H,4-6,11-13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)/t17-,18+,19-/m0/s1.
What are the key properties of (7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide?
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide has a molecular weight of 419.52 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-(2-methylpropyl)-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide is sourced from PubChem (CID 10047708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).