2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide

C13H16N6O5 — CID 23557817

IUPAC2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide
SMILESC=NNC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NN=C
InChIInChI=1S/C13H16N6O5/c1-14-17-9(20)4-3-8(13(24)18-15-2)16-10(21)7-19-11(22)5-6-12(19)23/h5-6,8H,1-4,7H2,(H,16,21)(H,17,20)(H,18,24)
InChIKeyMJMWJKWILWAITJ-UHFFFAOYSA-N
MW336.31 g/mol
LogP-2.36
Rot. Bonds9

About 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide

2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide (PubChem CID 23557817) has the molecular formula C13H16N6O5 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide.

Molecular Properties

Compound Name2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide
PubChem CID23557817
Molecular FormulaC13H16N6O5
Molecular Weight336.31 g/mol
Exact Mass336.12
IUPAC Name2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide
SMILESC=NNC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NN=C
InChIInChI=1S/C13H16N6O5/c1-14-17-9(20)4-3-8(13(24)18-15-2)16-10(21)7-19-11(22)5-6-12(19)23/h5-6,8H,1-4,7H2,(H,16,21)(H,17,20)(H,18,24)
InChIKeyMJMWJKWILWAITJ-UHFFFAOYSA-N
XLogP-2.36
TPSA149.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 5-2.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanediamide
CID 23557842
(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,3-dimethylbutanamide
CID 164902005
6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 176610853
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 164901946
2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 155586146
4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 175377937
2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane
CID 162192189
(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
CID 158301814
(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 155245358
(2S)-6-azido-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 156694813
N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 142599415

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide?
The IUPAC name of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide (CID 23557817) is 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide.
What is the SMILES notation for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide?
The canonical SMILES for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide is C=NNC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NN=C.
What is the InChIKey of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide?
The InChIKey is MJMWJKWILWAITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O5/c1-14-17-9(20)4-3-8(13(24)18-15-2)16-10(21)7-19-11(22)5-6-12(19)23/h5-6,8H,1-4,7H2,(H,16,21)(H,17,20)(H,18,24).
What are the key properties of 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide?
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide has a molecular weight of 336.31 g/mol, XLogP of -2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N,N'-bis(methylideneamino)pentanediamide is sourced from PubChem (CID 23557817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).