(3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide

C25H30N4O4 — CID 10204274

IUPAC(3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide
SMILESCC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C25H30N4O4/c1-25(2,3)24-27-20-6-4-5-7-21(20)29(24)14-16-8-10-17(11-9-16)22(30)26-19-12-13-33-15-18(19)23(31)28-32/h4-11,18-19,32H,12-15H2,1-3H3,(H,26,30)(H,28,31)/t18-,19-/m0/s1
InChIKeyJWOMBCCGHJPNPQ-OALUTQOASA-N
MW450.54 g/mol
LogP3.02
Rot. Bonds5

About (3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide

(3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide (PubChem CID 10204274) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide
PubChem CID10204274
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide
SMILESCC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C25H30N4O4/c1-25(2,3)24-27-20-6-4-5-7-21(20)29(24)14-16-8-10-17(11-9-16)22(30)26-19-12-13-33-15-18(19)23(31)28-32/h4-11,18-19,32H,12-15H2,1-3H3,(H,26,30)(H,28,31)/t18-,19-/m0/s1
InChIKeyJWOMBCCGHJPNPQ-OALUTQOASA-N
XLogP3.02
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.02
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 (3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide?
The IUPAC name of (3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide (CID 10204274) is (3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide is CC(C)(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide?
The InChIKey is JWOMBCCGHJPNPQ-OALUTQOASA-N. The full InChI is InChI=1S/C25H30N4O4/c1-25(2,3)24-27-20-6-4-5-7-21(20)29(24)14-16-8-10-17(11-9-16)22(30)26-19-12-13-33-15-18(19)23(31)28-32/h4-11,18-19,32H,12-15H2,1-3H3,(H,26,30)(H,28,31)/t18-,19-/m0/s1.
What are the key properties of (3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide?
(3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[4-[(2-tert-butylbenzimidazol-1-yl)methyl]benzoyl]amino]-N-hydroxyoxane-3-carboxamide is sourced from PubChem (CID 10204274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).