N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide

C32H65N5O2 — CID 137448530

IUPACN-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCNC(=O)C(CCN=C(N)N)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H65N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)37-29(26-28-36-32(33)34)31(39)35-27-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,35,39)(H,37,38)(H4,33,34,36)
InChIKeyGQQOQDJUHDRNTF-UHFFFAOYSA-N
MW551.91 g/mol
LogP7.26
Rot. Bonds29

About N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide

N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide (PubChem CID 137448530) has the molecular formula C32H65N5O2 and a molecular weight of 551.91 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
PubChem CID137448530
Molecular FormulaC32H65N5O2
Molecular Weight551.91 g/mol
Exact Mass551.51
IUPAC NameN-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCNC(=O)C(CCN=C(N)N)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H65N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)37-29(26-28-36-32(33)34)31(39)35-27-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,35,39)(H,37,38)(H4,33,34,36)
InChIKeyGQQOQDJUHDRNTF-UHFFFAOYSA-N
XLogP7.26
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.91
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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)-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
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
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-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate
CID 178056334
[6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
CID 178056342

Frequently Asked Questions

What is the IUPAC name of N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide?
The IUPAC name of N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide (CID 137448530) is N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide.
What is the SMILES notation for N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide?
The canonical SMILES for N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide is CCCCCCCCCCCCCNC(=O)C(CCN=C(N)N)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide?
The InChIKey is GQQOQDJUHDRNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H65N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)37-29(26-28-36-32(33)34)31(39)35-27-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,35,39)(H,37,38)(H4,33,34,36).
What are the key properties of N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide?
N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide has a molecular weight of 551.91 g/mol, XLogP of 7.26, 29 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide is sourced from PubChem (CID 137448530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).