(Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide

C22H43N3O2 — CID 58668219

IUPAC(Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN)C(N)=O
InChIInChI=1S/C22H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)25-20(18-19-23)22(24)27/h9-10,20H,2-8,11-19,23H2,1H3,(H2,24,27)(H,25,26)/b10-9-/t20-/m0/s1
InChIKeyGIXCHNDPHMNVCK-QJRAZLAKSA-N
MW381.61 g/mol
LogP4.34
Rot. Bonds19

About (Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide

(Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide (PubChem CID 58668219) has the molecular formula C22H43N3O2 and a molecular weight of 381.61 g/mol. Its IUPAC name is (Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide
PubChem CID58668219
Molecular FormulaC22H43N3O2
Molecular Weight381.61 g/mol
Exact Mass381.34
IUPAC Name(Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN)C(N)=O
InChIInChI=1S/C22H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)25-20(18-19-23)22(24)27/h9-10,20H,2-8,11-19,23H2,1H3,(H2,24,27)(H,25,26)/b10-9-/t20-/m0/s1
InChIKeyGIXCHNDPHMNVCK-QJRAZLAKSA-N
XLogP4.34
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1,4-diamino-1-oxobutan-2-yl]decanamide
CID 142575651
(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide
CID 139916190
(Z)-2-(octadecanoylamino)docos-13-enamide
CID 175456361
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]decanamide
CID 73212204
N-[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide
CID 73212161
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide (CID 58668219) is (Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN)C(N)=O.
What is the InChIKey of (Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide?
The InChIKey is GIXCHNDPHMNVCK-QJRAZLAKSA-N. The full InChI is InChI=1S/C22H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)25-20(18-19-23)22(24)27/h9-10,20H,2-8,11-19,23H2,1H3,(H2,24,27)(H,25,26)/b10-9-/t20-/m0/s1.
What are the key properties of (Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide?
(Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide has a molecular weight of 381.61 g/mol, XLogP of 4.34, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide is sourced from PubChem (CID 58668219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).