N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide

C22H43N3O3 — CID 139816414

IUPACN-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide
SMILESCCCCCCCC(=O)N(C(=O)CCCCCCC)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C22H43N3O3/c1-3-5-7-9-11-16-20(26)25(21(27)17-12-10-8-6-4-2)22(28)19(24)15-13-14-18-23/h19H,3-18,23-24H2,1-2H3/t19-/m0/s1
InChIKeyVTTJQCPMKGEEJO-IBGZPJMESA-N
MW397.60 g/mol
LogP4.05
Rot. Bonds17

About N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide

N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide (PubChem CID 139816414) has the molecular formula C22H43N3O3 and a molecular weight of 397.60 g/mol. Its IUPAC name is N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide.

Molecular Properties

Compound NameN-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide
PubChem CID139816414
Molecular FormulaC22H43N3O3
Molecular Weight397.60 g/mol
Exact Mass397.33
IUPAC NameN-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide
SMILESCCCCCCCC(=O)N(C(=O)CCCCCCC)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C22H43N3O3/c1-3-5-7-9-11-16-20(26)25(21(27)17-12-10-8-6-4-2)22(28)19(24)15-13-14-18-23/h19H,3-18,23-24H2,1-2H3/t19-/m0/s1
InChIKeyVTTJQCPMKGEEJO-IBGZPJMESA-N
XLogP4.05
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
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-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine
CID 87345820
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
CID 129148802
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
(5R)-1,5-diamino-7-methyltridecan-6-one
CID 129100220
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
N-(2-aminoacetyl)-N-octanoyloctanamide
CID 175927090
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
2-[[(2S)-2,6-diaminohexanoyl]-(1-tetradecanoyloxyethyl)amino]-2-tetradecanoyloxyacetic acid;dihydrochloride
CID 87680062
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide?
The IUPAC name of N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide (CID 139816414) is N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide.
What is the SMILES notation for N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide?
The canonical SMILES for N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide is CCCCCCCC(=O)N(C(=O)CCCCCCC)C(=O)[C@@H](N)CCCCN.
What is the InChIKey of N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide?
The InChIKey is VTTJQCPMKGEEJO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H43N3O3/c1-3-5-7-9-11-16-20(26)25(21(27)17-12-10-8-6-4-2)22(28)19(24)15-13-14-18-23/h19H,3-18,23-24H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide?
N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide has a molecular weight of 397.60 g/mol, XLogP of 4.05, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide is sourced from PubChem (CID 139816414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).