(5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide

C28H34N4O4 — CID 10228228

IUPAC(5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
SMILESCC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C28H34N4O4/c1-27(2,3)26-30-21-7-4-5-8-23(21)32(26)17-18-9-11-19(12-10-18)24(33)29-22-16-28(13-6-14-36-28)15-20(22)25(34)31-35/h4-5,7-12,20,22,35H,6,13-17H2,1-3H3,(H,29,33)(H,31,34)/t20-,22+,28+/m0/s1
InChIKeyHTUGJHMFYMFUPL-IKCVQBBRSA-N
MW490.60 g/mol
LogP3.95
Rot. Bonds5

About (5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide

(5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide (PubChem CID 10228228) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound Name(5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
PubChem CID10228228
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
SMILESCC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C28H34N4O4/c1-27(2,3)26-30-21-7-4-5-8-23(21)32(26)17-18-9-11-19(12-10-18)24(33)29-22-16-28(13-6-14-36-28)15-20(22)25(34)31-35/h4-5,7-12,20,22,35H,6,13-17H2,1-3H3,(H,29,33)(H,31,34)/t20-,22+,28+/m0/s1
InChIKeyHTUGJHMFYMFUPL-IKCVQBBRSA-N
XLogP3.95
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(5R,7R,8S)-7-N-(4-{[2-(2-fluoropropan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)-8-N-hydroxy-1-oxaspiro[4.4]nonane-7,8-dicarboxamide
CID 10117481
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-({4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}amido)pyrrolidine-1-carboxylate
CID 10163627
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)amido]pyrrolidine-1-carboxylate
CID 10208262
N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzamide
CID 10273657
(3R,4S)-Tetrahydro-N-hydroxy-4-[[4-[[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl]benzoyl]amino]-3-furancarboxamide
CID 10275545
(3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}pyrrolidine-3,4-dicarboxamide
CID 10135184
(3R,4R)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)oxane-3,4-diamido
CID 10160197
(5R,7S,8R)-7-N-hydroxy-8-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)-1-oxaspiro[4.4]nonane-7,8-dicarboxamide
CID 10184071
4-[(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]benzamide
CID 10223774
(3S,4S)-3-N-{4-[(2-tert-butyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}-4-N-hydroxy-1-(prop-2-yn-1-yl)pyrrolidine-3,4-dicarboxamide
CID 10277073
(5R,7R,8S)-7-N-{4-[(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}-8-N-hydroxy-1-oxaspiro[4.4]nonane-7,8-dicarboxamide
CID 10277120
(3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10295733

Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of (5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide (CID 10228228) is (5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for (5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for (5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide is CC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The InChIKey is HTUGJHMFYMFUPL-IKCVQBBRSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-27(2,3)26-30-21-7-4-5-8-23(21)32(26)17-18-9-11-19(12-10-18)24(33)29-22-16-28(13-6-14-36-28)15-20(22)25(34)31-35/h4-5,7-12,20,22,35H,6,13-17H2,1-3H3,(H,29,33)(H,31,34)/t20-,22+,28+/m0/s1.
What are the key properties of (5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
(5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R)-8-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 10228228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).