N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide

C21H43N5O2 — CID 127263390

IUPACN-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC
InChIInChI=1S/C21H43N5O2/c1-3-5-6-7-8-9-10-11-12-16-19(27)26-18(20(28)24-4-2)15-13-14-17-25-21(22)23/h18H,3-17H2,1-2H3,(H,24,28)(H,26,27)(H4,22,23,25)/t18-/m0/s1
InChIKeyKZZXEPPULKJNFU-SFHVURJKSA-N
MW397.61 g/mol
LogP2.97
Rot. Bonds18

About N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide

N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide (PubChem CID 127263390) has the molecular formula C21H43N5O2 and a molecular weight of 397.61 g/mol. Its IUPAC name is N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide
PubChem CID127263390
Molecular FormulaC21H43N5O2
Molecular Weight397.61 g/mol
Exact Mass397.34
IUPAC NameN-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC
InChIInChI=1S/C21H43N5O2/c1-3-5-6-7-8-9-10-11-12-16-19(27)26-18(20(28)24-4-2)15-13-14-17-25-21(22)23/h18H,3-17H2,1-2H3,(H,24,28)(H,26,27)(H4,22,23,25)/t18-/m0/s1
InChIKeyKZZXEPPULKJNFU-SFHVURJKSA-N
XLogP2.97
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 52.97
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-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
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
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-[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-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 15953757
N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide
CID 147790356

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide?
The IUPAC name of N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide (CID 127263390) is N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide.
What is the SMILES notation for N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide?
The canonical SMILES for N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC.
What is the InChIKey of N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide?
The InChIKey is KZZXEPPULKJNFU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H43N5O2/c1-3-5-6-7-8-9-10-11-12-16-19(27)26-18(20(28)24-4-2)15-13-14-17-25-21(22)23/h18H,3-17H2,1-2H3,(H,24,28)(H,26,27)(H4,22,23,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide?
N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide has a molecular weight of 397.61 g/mol, XLogP of 2.97, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide is sourced from PubChem (CID 127263390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).