hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride

C34H69ClN4O3 — CID 129080029

IUPAChexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCCCCCC.Cl
InChIInChI=1S/C34H68N4O3.ClH/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32(39)38-31(27-26-29-37-34(35)36)33(40)41-30-25-8-6-4-2;/h31H,3-30H2,1-2H3,(H,38,39)(H4,35,36,37);1H/t31-;/m0./s1
InChIKeyHNCLOYHPLIXJEX-YNMZEGNTSA-N
MW617.40 g/mol
LogP8.89
Rot. Bonds31

About hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride

hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride (PubChem CID 129080029) has the molecular formula C34H69ClN4O3 and a molecular weight of 617.40 g/mol. Its IUPAC name is hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride.

Molecular Properties

Compound Namehexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
PubChem CID129080029
Molecular FormulaC34H69ClN4O3
Molecular Weight617.40 g/mol
Exact Mass616.51
IUPAC Namehexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCCCCCC.Cl
InChIInChI=1S/C34H68N4O3.ClH/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32(39)38-31(27-26-29-37-34(35)36)33(40)41-30-25-8-6-4-2;/h31H,3-30H2,1-2H3,(H,38,39)(H4,35,36,37);1H/t31-;/m0./s1
InChIKeyHNCLOYHPLIXJEX-YNMZEGNTSA-N
XLogP8.89
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.40
LogP ≤ 58.89
H-Bond Donors ≤ 53
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'}

Analyze hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate
CID 178056319
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
N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 140903412
4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate
CID 178056225

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride?
The IUPAC name of hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride (CID 129080029) is hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride.
What is the SMILES notation for hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride?
The canonical SMILES for hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride is CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCCCCCC.Cl.
What is the InChIKey of hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride?
The InChIKey is HNCLOYHPLIXJEX-YNMZEGNTSA-N. The full InChI is InChI=1S/C34H68N4O3.ClH/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32(39)38-31(27-26-29-37-34(35)36)33(40)41-30-25-8-6-4-2;/h31H,3-30H2,1-2H3,(H,38,39)(H4,35,36,37);1H/t31-;/m0./s1.
What are the key properties of hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride?
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride has a molecular weight of 617.40 g/mol, XLogP of 8.89, 31 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride is sourced from PubChem (CID 129080029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).