3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide

C16H24N4O4 — CID 70315106

IUPAC3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide
SMILESCCCC(N)C(=O)C(=O)NCC(=O)NC(C(N)=O)C1=CC=CCC1
InChIInChI=1S/C16H24N4O4/c1-2-6-11(17)14(22)16(24)19-9-12(21)20-13(15(18)23)10-7-4-3-5-8-10/h3-4,7,11,13H,2,5-6,8-9,17H2,1H3,(H2,18,23)(H,19,24)(H,20,21)
InChIKeyHJOXTTSVUQFXMG-UHFFFAOYSA-N
MW336.39 g/mol
LogP-0.95
Rot. Bonds9

About 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide

3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide (PubChem CID 70315106) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide.

Molecular Properties

Compound Name3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide
PubChem CID70315106
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide
SMILESCCCC(N)C(=O)C(=O)NCC(=O)NC(C(N)=O)C1=CC=CCC1
InChIInChI=1S/C16H24N4O4/c1-2-6-11(17)14(22)16(24)19-9-12(21)20-13(15(18)23)10-7-4-3-5-8-10/h3-4,7,11,13H,2,5-6,8-9,17H2,1H3,(H2,18,23)(H,19,24)(H,20,21)
InChIKeyHJOXTTSVUQFXMG-UHFFFAOYSA-N
XLogP-0.95
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide with MolForge

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Related Compounds

(6S,8Z,10Z,12S)-12-acetyl-8-ethenyl-10-ethylidene-3-methyl-6-(methylamino)-1,4-diazacyclododec-8-ene-2,5-dione
CID 53889198
3-Acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione
CID 58481709
(9E)-7-amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione
CID 59441363
2-acetamido-N-[(3S)-2-oxo-1-(phenylmethyl)azepan-3-yl]propanamide;carbanide;yttrium
CID 59872515
3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxopentanamide
CID 70317891
(2S,5S)-N-[1-[[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methylpyrrolidine-2-carboxamide
CID 70319714
(2S)-N-[1-[[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-(4-methylpentanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 70320362
3-amino-N-[2-[[1-cyclohexa-1,3-dien-1-yl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-oxohexanamide
CID 70321456
3-amino-N-[2-[[1-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-2-oxopropyl]amino]-2-oxoethyl]-2-oxohexanamide
CID 70322009
7-Amino-1,4-diazacyclopentadec-9-ene-5,6,15-trione
CID 70861111
2-[(2-aminoacetyl)amino]-2-cyclohexa-1,3-dien-1-yl-N,N-dimethylacetamide
CID 70904920
N-[2-[(1-cyclohexa-1,3-dien-1-yl-2-oxopropyl)amino]-2-oxoethyl]-2-oxohexanamide
CID 70904968

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide?
The IUPAC name of 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide (CID 70315106) is 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide.
What is the SMILES notation for 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide?
The canonical SMILES for 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide is CCCC(N)C(=O)C(=O)NCC(=O)NC(C(N)=O)C1=CC=CCC1.
What is the InChIKey of 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide?
The InChIKey is HJOXTTSVUQFXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-2-6-11(17)14(22)16(24)19-9-12(21)20-13(15(18)23)10-7-4-3-5-8-10/h3-4,7,11,13H,2,5-6,8-9,17H2,1H3,(H2,18,23)(H,19,24)(H,20,21).
What are the key properties of 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide?
3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide has a molecular weight of 336.39 g/mol, XLogP of -0.95, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[(2-amino-1-cyclohexa-1,3-dien-1-yl-2-oxoethyl)amino]-2-oxoethyl]-2-oxohexanamide is sourced from PubChem (CID 70315106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).