(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride

C31H65ClN6O2 — CID 135364136

IUPAC(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
SMILESCCCCCCCCCCCCNC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C31H64N6O2.ClH/c1-3-5-7-9-11-13-15-17-19-21-25-34-29(38)28(24-23-27-35-30(32)33)37-31(39)36-26-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,34,38)(H4,32,33,35)(H2,36,37,39);1H/t28-;/m0./s1
InChIKeyCCJGCKGXRKVOBF-JCOPYZAKSA-N
MW589.35 g/mol
LogP7.09
Rot. Bonds28

About (2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride

(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride (PubChem CID 135364136) has the molecular formula C31H65ClN6O2 and a molecular weight of 589.35 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
PubChem CID135364136
Molecular FormulaC31H65ClN6O2
Molecular Weight589.35 g/mol
Exact Mass588.49
IUPAC Name(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
SMILESCCCCCCCCCCCCNC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C31H64N6O2.ClH/c1-3-5-7-9-11-13-15-17-19-21-25-34-29(38)28(24-23-27-35-30(32)33)37-31(39)36-26-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,34,38)(H4,32,33,35)(H2,36,37,39);1H/t28-;/m0./s1
InChIKeyCCJGCKGXRKVOBF-JCOPYZAKSA-N
XLogP7.09
TPSA134.63 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.35
LogP ≤ 57.09
H-Bond Donors ≤ 55
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

5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
CID 135364199
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)-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]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride (CID 135364136) is (2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride is CCCCCCCCCCCCNC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride?
The InChIKey is CCJGCKGXRKVOBF-JCOPYZAKSA-N. The full InChI is InChI=1S/C31H64N6O2.ClH/c1-3-5-7-9-11-13-15-17-19-21-25-34-29(38)28(24-23-27-35-30(32)33)37-31(39)36-26-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,34,38)(H4,32,33,35)(H2,36,37,39);1H/t28-;/m0./s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride?
(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride has a molecular weight of 589.35 g/mol, XLogP of 7.09, 28 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride is sourced from PubChem (CID 135364136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).