1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione

C20H39N3O4 — CID 174434292

IUPAC1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione
SMILESCCCCCCCCOCCCCCC(C(=O)CN)(C(=O)CN)C(=O)CN
InChIInChI=1S/C20H39N3O4/c1-2-3-4-5-6-9-12-27-13-10-7-8-11-20(17(24)14-21,18(25)15-22)19(26)16-23/h2-16,21-23H2,1H3
InChIKeyGFTAORVWNWHXPJ-UHFFFAOYSA-N
MW385.55 g/mol
LogP1.49
Rot. Bonds19

About 1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione

1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione (PubChem CID 174434292) has the molecular formula C20H39N3O4 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione.

Molecular Properties

Compound Name1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione
PubChem CID174434292
Molecular FormulaC20H39N3O4
Molecular Weight385.55 g/mol
Exact Mass385.29
IUPAC Name1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione
SMILESCCCCCCCCOCCCCCC(C(=O)CN)(C(=O)CN)C(=O)CN
InChIInChI=1S/C20H39N3O4/c1-2-3-4-5-6-9-12-27-13-10-7-8-11-20(17(24)14-21,18(25)15-22)19(26)16-23/h2-16,21-23H2,1H3
InChIKeyGFTAORVWNWHXPJ-UHFFFAOYSA-N
XLogP1.49
TPSA138.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione
CID 174419993
11-octanoyl-11-tridecyltricosane-10,12-dione
CID 141100179
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate
CID 139977315
1-(5,5-dimethylhexoxy)octadecane
CID 172523117

Frequently Asked Questions

What is the IUPAC name of 1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione?
The IUPAC name of 1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione (CID 174434292) is 1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione.
What is the SMILES notation for 1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione?
The canonical SMILES for 1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione is CCCCCCCCOCCCCCC(C(=O)CN)(C(=O)CN)C(=O)CN.
What is the InChIKey of 1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione?
The InChIKey is GFTAORVWNWHXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O4/c1-2-3-4-5-6-9-12-27-13-10-7-8-11-20(17(24)14-21,18(25)15-22)19(26)16-23/h2-16,21-23H2,1H3.
What are the key properties of 1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione?
1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione has a molecular weight of 385.55 g/mol, XLogP of 1.49, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione is sourced from PubChem (CID 174434292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).