(2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide

C15H26N4O4 — CID 90682454

IUPAC(2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCn1ccnc1
InChIInChI=1S/C15H26N4O4/c1-15(2,10-20)13(22)14(23)18-6-4-12(21)17-5-3-8-19-9-7-16-11-19/h7,9,11,13,20,22H,3-6,8,10H2,1-2H3,(H,17,21)(H,18,23)/t13-/m0/s1
InChIKeyVBRCTKLQEDXOGX-ZDUSSCGKSA-N
MW326.40 g/mol
LogP-0.72
Rot. Bonds10

About (2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide

(2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide (PubChem CID 90682454) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
PubChem CID90682454
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Name(2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCn1ccnc1
InChIInChI=1S/C15H26N4O4/c1-15(2,10-20)13(22)14(23)18-6-4-12(21)17-5-3-8-19-9-7-16-11-19/h7,9,11,13,20,22H,3-6,8,10H2,1-2H3,(H,17,21)(H,18,23)/t13-/m0/s1
InChIKeyVBRCTKLQEDXOGX-ZDUSSCGKSA-N
XLogP-0.72
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide?
The IUPAC name of (2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide (CID 90682454) is (2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCn1ccnc1.
What is the InChIKey of (2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide?
The InChIKey is VBRCTKLQEDXOGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N4O4/c1-15(2,10-20)13(22)14(23)18-6-4-12(21)17-5-3-8-19-9-7-16-11-19/h7,9,11,13,20,22H,3-6,8,10H2,1-2H3,(H,17,21)(H,18,23)/t13-/m0/s1.
What are the key properties of (2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide?
(2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide has a molecular weight of 326.40 g/mol, XLogP of -0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,4-dihydroxy-N-[3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 90682454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).