(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide

C17H34N2O4 — CID 54586386

IUPAC(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide
SMILESCCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CC(C)C
InChIInChI=1S/C17H34N2O4/c1-5-6-7-9-18-14(21)8-10-19-16(23)15(22)17(4,12-20)11-13(2)3/h13,15,20,22H,5-12H2,1-4H3,(H,18,21)(H,19,23)/t15-,17+/m0/s1
InChIKeyIEYKZPSCXYAGJE-DOTOQJQBSA-N
MW330.47 g/mol
LogP1.20
Rot. Bonds12

About (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide

(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide (PubChem CID 54586386) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide
PubChem CID54586386
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Name(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide
SMILESCCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CC(C)C
InChIInChI=1S/C17H34N2O4/c1-5-6-7-9-18-14(21)8-10-19-16(23)15(22)17(4,12-20)11-13(2)3/h13,15,20,22H,5-12H2,1-4H3,(H,18,21)(H,19,23)/t15-,17+/m0/s1
InChIKeyIEYKZPSCXYAGJE-DOTOQJQBSA-N
XLogP1.20
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide?
The IUPAC name of (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide (CID 54586386) is (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide.
What is the SMILES notation for (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide?
The canonical SMILES for (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide is CCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CC(C)C.
What is the InChIKey of (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide?
The InChIKey is IEYKZPSCXYAGJE-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H34N2O4/c1-5-6-7-9-18-14(21)8-10-19-16(23)15(22)17(4,12-20)11-13(2)3/h13,15,20,22H,5-12H2,1-4H3,(H,18,21)(H,19,23)/t15-,17+/m0/s1.
What are the key properties of (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide?
(2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide has a molecular weight of 330.47 g/mol, XLogP of 1.20, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-3-(hydroxymethyl)-3,5-dimethyl-N-[3-oxo-3-(pentylamino)propyl]hexanamide is sourced from PubChem (CID 54586386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).