methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate

C11H21N5O4 — CID 19347851

IUPACmethyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(CCCN=C(N)N)C(N)=O
InChIInChI=1S/C11H21N5O4/c1-20-9(18)5-4-8(17)16-7(10(12)19)3-2-6-15-11(13)14/h7H,2-6H2,1H3,(H2,12,19)(H,16,17)(H4,13,14,15)
InChIKeyWJBVIWMIELDGOK-UHFFFAOYSA-N
MW287.32 g/mol
LogP-2.04
Rot. Bonds9

About methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate

methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate (PubChem CID 19347851) has the molecular formula C11H21N5O4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
PubChem CID19347851
Molecular FormulaC11H21N5O4
Molecular Weight287.32 g/mol
Exact Mass287.16
IUPAC Namemethyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC(CCCN=C(N)N)C(N)=O
InChIInChI=1S/C11H21N5O4/c1-20-9(18)5-4-8(17)16-7(10(12)19)3-2-6-15-11(13)14/h7H,2-6H2,1H3,(H2,12,19)(H,16,17)(H4,13,14,15)
InChIKeyWJBVIWMIELDGOK-UHFFFAOYSA-N
XLogP-2.04
TPSA162.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-2.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
5-(diaminomethylideneamino)-2-[2-[5-(diaminomethylideneamino)pentanoylamino]propanoylamino]pentanamide
CID 134322834
N'-[1-[[2-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
CID 91366196
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide
CID 11316991
N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]icosanamide
CID 25198273
N-[6-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]tetradecanamide
CID 11283359
N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
CID 143986854
(2S)-5-(diaminomethylideneamino)-2-[[4-(2-methyl-5-propan-2-ylphenoxy)-4-oxobutanoyl]amino]pentanoic acid
CID 155512024
N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-(dimethylamino)acetamide
CID 123295166

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate (CID 19347851) is methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)NC(CCCN=C(N)N)C(N)=O.
What is the InChIKey of methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The InChIKey is WJBVIWMIELDGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O4/c1-20-9(18)5-4-8(17)16-7(10(12)19)3-2-6-15-11(13)14/h7H,2-6H2,1H3,(H2,12,19)(H,16,17)(H4,13,14,15).
What are the key properties of methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate?
methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate has a molecular weight of 287.32 g/mol, XLogP of -2.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 19347851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).