(2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide

C9H19N5O2 — CID 147410146

IUPAC(2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide
SMILESC[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIInChI=1S/C9H19N5O2/c1-6(3-2-4-13-9(11)12)8(16)14-5-7(10)15/h6H,2-5H2,1H3,(H2,10,15)(H,14,16)(H4,11,12,13)/t6-/m0/s1
InChIKeyDQLHIQLUPLWMLM-LURJTMIESA-N
MW229.28 g/mol
LogP-1.72
Rot. Bonds7

About (2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide

(2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide (PubChem CID 147410146) has the molecular formula C9H19N5O2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide
PubChem CID147410146
Molecular FormulaC9H19N5O2
Molecular Weight229.28 g/mol
Exact Mass229.15
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide
SMILESC[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIInChI=1S/C9H19N5O2/c1-6(3-2-4-13-9(11)12)8(16)14-5-7(10)15/h6H,2-5H2,1H3,(H2,10,15)(H,14,16)(H4,11,12,13)/t6-/m0/s1
InChIKeyDQLHIQLUPLWMLM-LURJTMIESA-N
XLogP-1.72
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.72
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

5-(1-aminoethylideneamino)-N-(2-amino-2-oxoethyl)-2-methylpentanamide
CID 155415637
2-acetamido-5-(diaminomethylideneamino)-N-[2-[5-(diaminomethylideneamino)pentan-2-ylamino]-2-oxoethyl]pentanamide
CID 134188384
5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-methylpentanamide
CID 121419509
N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide
CID 59360329
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
5-(diaminomethylideneamino)-2-(ethylamino)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 177369506
N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
CID 91366196
2-amino-5-(diaminomethylideneamino)-N-(2-oxo-2-phosphanylethyl)pentanamide;2-methylpropane
CID 178063021
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(diaminomethylideneamino)-N-(2-oxopropyl)hexanamide
CID 154935462
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide (CID 147410146) is (2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide is C[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide?
The InChIKey is DQLHIQLUPLWMLM-LURJTMIESA-N. The full InChI is InChI=1S/C9H19N5O2/c1-6(3-2-4-13-9(11)12)8(16)14-5-7(10)15/h6H,2-5H2,1H3,(H2,10,15)(H,14,16)(H4,11,12,13)/t6-/m0/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide?
(2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide has a molecular weight of 229.28 g/mol, XLogP of -1.72, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-2-methylpentanamide is sourced from PubChem (CID 147410146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).