N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride

C24H50ClN5O2 — CID 173028018

IUPACN-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(=O)[C@@H](N)CCCN=C(N)N.Cl
InChIInChI=1S/C24H49N5O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(30)29-23(31)21(25)18-17-20-28-24(26)27;/h21H,2-20,25H2,1H3,(H4,26,27,28)(H,29,30,31);1H/t21-;/m0./s1
InChIKeyVWJZBOZEZWURDV-BOXHHOBZSA-N
MW476.15 g/mol
LogP4.69
Rot. Bonds21

About N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride

N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride (PubChem CID 173028018) has the molecular formula C24H50ClN5O2 and a molecular weight of 476.15 g/mol. Its IUPAC name is N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride
PubChem CID173028018
Molecular FormulaC24H50ClN5O2
Molecular Weight476.15 g/mol
Exact Mass475.37
IUPAC NameN-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(=O)[C@@H](N)CCCN=C(N)N.Cl
InChIInChI=1S/C24H49N5O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(30)29-23(31)21(25)18-17-20-28-24(26)27;/h21H,2-20,25H2,1H3,(H4,26,27,28)(H,29,30,31);1H/t21-;/m0./s1
InChIKeyVWJZBOZEZWURDV-BOXHHOBZSA-N
XLogP4.69
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.15
LogP ≤ 54.69
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]icosanamide
CID 139764090
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid
CID 87730100
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
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
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride?
The IUPAC name of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride (CID 173028018) is N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride.
What is the SMILES notation for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride?
The canonical SMILES for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)NC(=O)[C@@H](N)CCCN=C(N)N.Cl.
What is the InChIKey of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride?
The InChIKey is VWJZBOZEZWURDV-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H49N5O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(30)29-23(31)21(25)18-17-20-28-24(26)27;/h21H,2-20,25H2,1H3,(H4,26,27,28)(H,29,30,31);1H/t21-;/m0./s1.
What are the key properties of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride?
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride has a molecular weight of 476.15 g/mol, XLogP of 4.69, 21 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]octadecanamide;hydrochloride is sourced from PubChem (CID 173028018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).