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

C27H30N4O4 — CID 10277120

IUPAC(5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
SMILESO=C(N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIInChI=1S/C27H30N4O4/c32-25(29-22-15-27(12-3-13-35-27)14-20(22)26(33)30-34)19-8-6-17(7-9-19)16-31-23-5-2-1-4-21(23)28-24(31)18-10-11-18/h1-2,4-9,18,20,22,34H,3,10-16H2,(H,29,32)(H,30,33)/t20-,22+,27+/m0/s1
InChIKeyOHKVFVLOLOFCQJ-ZVUIFXONSA-N
MW474.56 g/mol
LogP3.53
Rot. Bonds6

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

(5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide (PubChem CID 10277120) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is (5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound Name(5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
PubChem CID10277120
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name(5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
SMILESO=C(N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1
InChIInChI=1S/C27H30N4O4/c32-25(29-22-15-27(12-3-13-35-27)14-20(22)26(33)30-34)19-8-6-17(7-9-19)16-31-23-5-2-1-4-21(23)28-24(31)18-10-11-18/h1-2,4-9,18,20,22,34H,3,10-16H2,(H,29,32)(H,30,33)/t20-,22+,27+/m0/s1
InChIKeyOHKVFVLOLOFCQJ-ZVUIFXONSA-N
XLogP3.53
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of (5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide (CID 10277120) is (5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-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-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for (5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide is O=C(N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO)c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1.
What is the InChIKey of (5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The InChIKey is OHKVFVLOLOFCQJ-ZVUIFXONSA-N. The full InChI is InChI=1S/C27H30N4O4/c32-25(29-22-15-27(12-3-13-35-27)14-20(22)26(33)30-34)19-8-6-17(7-9-19)16-31-23-5-2-1-4-21(23)28-24(31)18-10-11-18/h1-2,4-9,18,20,22,34H,3,10-16H2,(H,29,32)(H,30,33)/t20-,22+,27+/m0/s1.
What are the key properties of (5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
(5R,7S,8R)-8-[[4-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.53, 6 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-cyclopropylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 10277120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).