2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide

C13H25N3O3S — CID 22895166

IUPAC2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide
SMILESCCCCCC(N)C(=O)NCC(=O)NC(CS)C(C)=O
InChIInChI=1S/C13H25N3O3S/c1-3-4-5-6-10(14)13(19)15-7-12(18)16-11(8-20)9(2)17/h10-11,20H,3-8,14H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyXQLMPIYDSONXHW-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.01
Rot. Bonds10

About 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide

2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide (PubChem CID 22895166) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide.

Molecular Properties

Compound Name2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide
PubChem CID22895166
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide
SMILESCCCCCC(N)C(=O)NCC(=O)NC(CS)C(C)=O
InChIInChI=1S/C13H25N3O3S/c1-3-4-5-6-10(14)13(19)15-7-12(18)16-11(8-20)9(2)17/h10-11,20H,3-8,14H2,1-2H3,(H,15,19)(H,16,18)
InChIKeyXQLMPIYDSONXHW-UHFFFAOYSA-N
XLogP0.01
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18305179
2-[[2-[(4-amino-2-methylbutanoyl)amino]acetyl]amino]-N-(1-amino-4-oxopentan-3-yl)decanamide
CID 91405705
(2S)-2,6-diamino-N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]hexanamide
CID 101377410
2-[[2-(pentanoylamino)-3-sulfanylpropanoyl]amino]acetic acid
CID 163263945
5-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18304044
(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoic acid
CID 134826235
4-amino-5-oxo-N-[(2S)-1-oxo-1-(2-oxopropylamino)-3-sulfanylpropan-2-yl]hexanamide
CID 163495069
N-[2-[(7-amino-2-methylhept-1-en-3-yl)amino]-2-oxoethyl]-2-methylheptanamide
CID 163742124
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide
CID 59033718
2-amino-N-hexylhexanamide
CID 60852762
(2S)-2-amino-6-[[(2R)-1-(carboxymethyl(15N)amino)-1-oxo-3-sulfanyl(313C)propan-2-yl]amino]-6-oxohexanoic acid
CID 23254425
N-(10-amino-2,9-dioxotridecan-3-yl)-2-ethylsulfanylacetamide;2-amino-N-propyloctanamide
CID 162131322

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide?
The IUPAC name of 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide (CID 22895166) is 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide.
What is the SMILES notation for 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide?
The canonical SMILES for 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide is CCCCCC(N)C(=O)NCC(=O)NC(CS)C(C)=O.
What is the InChIKey of 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide?
The InChIKey is XQLMPIYDSONXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-3-4-5-6-10(14)13(19)15-7-12(18)16-11(8-20)9(2)17/h10-11,20H,3-8,14H2,1-2H3,(H,15,19)(H,16,18).
What are the key properties of 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide?
2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide has a molecular weight of 303.43 g/mol, XLogP of 0.01, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-oxo-2-[(3-oxo-1-sulfanylbutan-2-yl)amino]ethyl]heptanamide is sourced from PubChem (CID 22895166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).