(2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide

C24H45N3O4 — CID 121232603

IUPAC(2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(C)=O
InChIInChI=1S/C24H45N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(30)27-21(18-22(25)29)24(31)26-19(2)16-17-20(3)28/h19,21H,4-18H2,1-3H3,(H2,25,29)(H,26,31)(H,27,30)/t19-,21+/m0/s1
InChIKeyOESNGSQKCCZCKI-PZJWPPBQSA-N
MW439.64 g/mol
LogP3.92
Rot. Bonds20

About (2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide

(2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide (PubChem CID 121232603) has the molecular formula C24H45N3O4 and a molecular weight of 439.64 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide
PubChem CID121232603
Molecular FormulaC24H45N3O4
Molecular Weight439.64 g/mol
Exact Mass439.34
IUPAC Name(2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide
SMILESCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(C)=O
InChIInChI=1S/C24H45N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(30)27-21(18-22(25)29)24(31)26-19(2)16-17-20(3)28/h19,21H,4-18H2,1-3H3,(H2,25,29)(H,26,31)(H,27,30)/t19-,21+/m0/s1
InChIKeyOESNGSQKCCZCKI-PZJWPPBQSA-N
XLogP3.92
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.92
H-Bond Donors ≤ 53
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)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide?
The IUPAC name of (2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide (CID 121232603) is (2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide is CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(C)=O.
What is the InChIKey of (2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide?
The InChIKey is OESNGSQKCCZCKI-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H45N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(30)27-21(18-22(25)29)24(31)26-19(2)16-17-20(3)28/h19,21H,4-18H2,1-3H3,(H2,25,29)(H,26,31)(H,27,30)/t19-,21+/m0/s1.
What are the key properties of (2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide?
(2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide has a molecular weight of 439.64 g/mol, XLogP of 3.92, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide is sourced from PubChem (CID 121232603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).