N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide

C38H77N5O2 — CID 135363876

IUPACN-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C38H77N5O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-32-36(44)43-35(31-30-34-42-38(39)40)37(45)41-33-29-27-25-23-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,41,45)(H,43,44)(H4,39,40,42)/t35-/m0/s1
InChIKeyRPIYAURGCFYLDO-DHUJRADRSA-N
MW636.07 g/mol
LogP9.60
Rot. Bonds35

About N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide

N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide (PubChem CID 135363876) has the molecular formula C38H77N5O2 and a molecular weight of 636.07 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide.

Molecular Properties

Compound NameN-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
PubChem CID135363876
Molecular FormulaC38H77N5O2
Molecular Weight636.07 g/mol
Exact Mass635.61
IUPAC NameN-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C38H77N5O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-32-36(44)43-35(31-30-34-42-38(39)40)37(45)41-33-29-27-25-23-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,41,45)(H,43,44)(H4,39,40,42)/t35-/m0/s1
InChIKeyRPIYAURGCFYLDO-DHUJRADRSA-N
XLogP9.60
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.07
LogP ≤ 59.60
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-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
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]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-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
CID 137448530
N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide
CID 11239873
N-[6-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]tetradecanamide
CID 11283359

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide?
The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide (CID 135363876) is N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide.
What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide?
The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide?
The InChIKey is RPIYAURGCFYLDO-DHUJRADRSA-N. The full InChI is InChI=1S/C38H77N5O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-32-36(44)43-35(31-30-34-42-38(39)40)37(45)41-33-29-27-25-23-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,41,45)(H,43,44)(H4,39,40,42)/t35-/m0/s1.
What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide?
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide has a molecular weight of 636.07 g/mol, XLogP of 9.60, 35 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide is sourced from PubChem (CID 135363876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).