N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide

C26H53N5O2 — CID 139764090

IUPACN-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C26H53N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(32)31-25(33)23(27)20-19-22-30-26(28)29/h23H,2-22,27H2,1H3,(H4,28,29,30)(H,31,32,33)/t23-/m0/s1
InChIKeyLLCACKZUJQJGIL-QHCPKHFHSA-N
MW467.74 g/mol
LogP5.05
Rot. Bonds23

About N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide

N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide (PubChem CID 139764090) has the molecular formula C26H53N5O2 and a molecular weight of 467.74 g/mol. Its IUPAC name is N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide
PubChem CID139764090
Molecular FormulaC26H53N5O2
Molecular Weight467.74 g/mol
Exact Mass467.42
IUPAC NameN-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C26H53N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(32)31-25(33)23(27)20-19-22-30-26(28)29/h23H,2-22,27H2,1H3,(H4,28,29,30)(H,31,32,33)/t23-/m0/s1
InChIKeyLLCACKZUJQJGIL-QHCPKHFHSA-N
XLogP5.05
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride
CID 173028018
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid
CID 87730100
3-(hexadecanoylamino)propanoyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87730101
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] octanoate
CID 57060583
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
N-[5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135363823

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide?
The IUPAC name of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide (CID 139764090) is N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide.
What is the SMILES notation for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide?
The canonical SMILES for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)NC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide?
The InChIKey is LLCACKZUJQJGIL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H53N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(32)31-25(33)23(27)20-19-22-30-26(28)29/h23H,2-22,27H2,1H3,(H4,28,29,30)(H,31,32,33)/t23-/m0/s1.
What are the key properties of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide?
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide has a molecular weight of 467.74 g/mol, XLogP of 5.05, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide is sourced from PubChem (CID 139764090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).