2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid

C25H49N3O4 — CID 118371799

IUPAC2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(=O)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C25H49N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(25(31)32)20-23(29)28-24(30)22(27)18-15-16-19-26/h21-22H,2-20,26-27H2,1H3,(H,31,32)(H,28,29,30)/t21?,22-/m0/s1
InChIKeySLGYBPZYFUARKM-KEKNWZKVSA-N
MW455.68 g/mol
LogP4.66
Rot. Bonds22

About 2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid

2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid (PubChem CID 118371799) has the molecular formula C25H49N3O4 and a molecular weight of 455.68 g/mol. Its IUPAC name is 2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid
PubChem CID118371799
Molecular FormulaC25H49N3O4
Molecular Weight455.68 g/mol
Exact Mass455.37
IUPAC Name2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(=O)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C25H49N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(25(31)32)20-23(29)28-24(30)22(27)18-15-16-19-26/h21-22H,2-20,26-27H2,1H3,(H,31,32)(H,28,29,30)/t21?,22-/m0/s1
InChIKeySLGYBPZYFUARKM-KEKNWZKVSA-N
XLogP4.66
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.68
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
2-(2-aminoethyl)nonanoic acid
CID 104680899
2-(2-aminoethyl)octadecanoic acid
CID 54025424
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid?
The IUPAC name of 2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid (CID 118371799) is 2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid.
What is the SMILES notation for 2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid?
The canonical SMILES for 2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid is CCCCCCCCCCCCCCCC(CC(=O)NC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of 2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid?
The InChIKey is SLGYBPZYFUARKM-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H49N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21(25(31)32)20-23(29)28-24(30)22(27)18-15-16-19-26/h21-22H,2-20,26-27H2,1H3,(H,31,32)(H,28,29,30)/t21?,22-/m0/s1.
What are the key properties of 2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid?
2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid has a molecular weight of 455.68 g/mol, XLogP of 4.66, 22 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-oxoethyl]heptadecanoic acid is sourced from PubChem (CID 118371799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).