3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane

C38H81N5O4S4 — CID 161214192

IUPAC3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane
SMILESCCCCCCCC.CCCCCCCCC.CNC(CSC)C(=O)CNC(CSC)C(C)=O.[3H]NC(=O)C(CSC)NCC(=O)C(CSC)NC
InChIInChI=1S/C11H22N2O2S2.C10H21N3O2S2.C9H20.C8H18/c1-8(14)9(6-16-3)13-5-11(15)10(12-2)7-17-4;1-12-7(5-16-2)9(14)4-13-8(6-17-3)10(11)15;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h9-10,12-13H,5-7H2,1-4H3;7-8,12-13H,4-6H2,1-3H3,(H2,11,15);3-9H2,1-2H3;3-8H2,1-2H3/i/hT
InChIKeyUWQFZOBJIDHQKH-MNYXATJNSA-N
MW802.37 g/mol
LogP6.85
Rot. Bonds31

About 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane

3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane (PubChem CID 161214192) has the molecular formula C38H81N5O4S4 and a molecular weight of 802.37 g/mol. Its IUPAC name is 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane.

Molecular Properties

Compound Name3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane
PubChem CID161214192
Molecular FormulaC38H81N5O4S4
Molecular Weight802.37 g/mol
Exact Mass801.53
IUPAC Name3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane
SMILESCCCCCCCC.CCCCCCCCC.CNC(CSC)C(=O)CNC(CSC)C(C)=O.[3H]NC(=O)C(CSC)NCC(=O)C(CSC)NC
InChIInChI=1S/C11H22N2O2S2.C10H21N3O2S2.C9H20.C8H18/c1-8(14)9(6-16-3)13-5-11(15)10(12-2)7-17-4;1-12-7(5-16-2)9(14)4-13-8(6-17-3)10(11)15;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h9-10,12-13H,5-7H2,1-4H3;7-8,12-13H,4-6H2,1-3H3,(H2,11,15);3-9H2,1-2H3;3-8H2,1-2H3/i/hT
InChIKeyUWQFZOBJIDHQKH-MNYXATJNSA-N
XLogP6.85
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.37
LogP ≤ 56.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane with MolForge

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Related Compounds

3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one
CID 161214194
3-(methylamino)nonan-2-one
CID 21024660
2-(methylamino)-3-methylsulfanylpropanamide
CID 54146412
ethane;methanamine;(2S)-2-(methylamino)pentanamide;octanal
CID 145435424
(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
CID 137379882
2-(propylamino)nonanamide
CID 60796532
2-(propylamino)octanamide
CID 60795649
2-(tridecylamino)octanamide
CID 154123950
ethane;3-(ethylamino)hexan-2-one
CID 142933892
propyl 2-(methylamino)hexadecanoate
CID 174448846
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874
tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate
CID 159752971

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane?
The IUPAC name of 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane (CID 161214192) is 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane.
What is the SMILES notation for 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane?
The canonical SMILES for 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane is CCCCCCCC.CCCCCCCCC.CNC(CSC)C(=O)CNC(CSC)C(C)=O.[3H]NC(=O)C(CSC)NCC(=O)C(CSC)NC.
What is the InChIKey of 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane?
The InChIKey is UWQFZOBJIDHQKH-MNYXATJNSA-N. The full InChI is InChI=1S/C11H22N2O2S2.C10H21N3O2S2.C9H20.C8H18/c1-8(14)9(6-16-3)13-5-11(15)10(12-2)7-17-4;1-12-7(5-16-2)9(14)4-13-8(6-17-3)10(11)15;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2/h9-10,12-13H,5-7H2,1-4H3;7-8,12-13H,4-6H2,1-3H3,(H2,11,15);3-9H2,1-2H3;3-8H2,1-2H3/i/hT.
What are the key properties of 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane?
3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane has a molecular weight of 802.37 g/mol, XLogP of 6.85, 31 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one;2-[[3-(methylamino)-4-methylsulfanyl-2-oxobutyl]amino]-3-methylsulfanyl-N-tritiopropanamide;nonane;octane is sourced from PubChem (CID 161214192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).