N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide

C12H22N2O3S — CID 166964447

IUPACN-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide
SMILESCC(=O)C(CCC=O)NC(=O)CCCCCNS
InChIInChI=1S/C12H22N2O3S/c1-10(16)11(6-5-9-15)14-12(17)7-3-2-4-8-13-18/h9,11,13,18H,2-8H2,1H3,(H,14,17)
InChIKeyUGSHRLQWMIUKOG-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.03
Rot. Bonds11

About N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide

N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide (PubChem CID 166964447) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide.

Molecular Properties

Compound NameN-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide
PubChem CID166964447
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC NameN-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide
SMILESCC(=O)C(CCC=O)NC(=O)CCCCCNS
InChIInChI=1S/C12H22N2O3S/c1-10(16)11(6-5-9-15)14-12(17)7-3-2-4-8-13-18/h9,11,13,18H,2-8H2,1H3,(H,14,17)
InChIKeyUGSHRLQWMIUKOG-UHFFFAOYSA-N
XLogP1.03
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dioxohexan-3-yl)propanamide
CID 177190618
N-(2,6-dioxohexan-3-yl)-4-[(2-hydroxy-3-methoxypropanoyl)amino]-5-oxohexanamide
CID 166903543
2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid
CID 130251158
4-(ethylamino)-5-oxohexanal
CID 155034018
(2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 134482695
2,6-bis(hexanoylamino)-N-[7-(hexylamino)-2-oxoheptan-3-yl]hexanamide
CID 118183467
(2S)-2-(butanoylamino)-5-oxopentanoic acid
CID 174872507
2-(butanoylamino)-5-oxopentanoic acid
CID 123955857
2-(18-oxooctadecanoylamino)pentanoic acid
CID 123209154
N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
CID 59449931
N-[6-(2-methylidenehydrazinyl)-2-oxohexan-3-yl]dodecanamide
CID 175359736
(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide?
The IUPAC name of N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide (CID 166964447) is N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide.
What is the SMILES notation for N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide?
The canonical SMILES for N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide is CC(=O)C(CCC=O)NC(=O)CCCCCNS.
What is the InChIKey of N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide?
The InChIKey is UGSHRLQWMIUKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-10(16)11(6-5-9-15)14-12(17)7-3-2-4-8-13-18/h9,11,13,18H,2-8H2,1H3,(H,14,17).
What are the key properties of N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide?
N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide has a molecular weight of 274.39 g/mol, XLogP of 1.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxohexan-3-yl)-6-(sulfanylamino)hexanamide is sourced from PubChem (CID 166964447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).