2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide

C25H49N3O4S2 — CID 178093784

IUPAC2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide
SMILESCNC(=O)CCC(C)SSCCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(C)C(C)C
InChIInChI=1S/C25H49N3O4S2/c1-18(2)20(4)28-23(31)24(5,6)14-16-32-25(7,8)13-15-27-22(30)12-17-33-34-19(3)10-11-21(29)26-9/h18-20H,10-17H2,1-9H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyYUUROUALEPICCS-UHFFFAOYSA-N
MW519.82 g/mol
LogP4.55
Rot. Bonds18

About 2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide

2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide (PubChem CID 178093784) has the molecular formula C25H49N3O4S2 and a molecular weight of 519.82 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide
PubChem CID178093784
Molecular FormulaC25H49N3O4S2
Molecular Weight519.82 g/mol
Exact Mass519.32
IUPAC Name2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide
SMILESCNC(=O)CCC(C)SSCCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(C)C(C)C
InChIInChI=1S/C25H49N3O4S2/c1-18(2)20(4)28-23(31)24(5,6)14-16-32-25(7,8)13-15-27-22(30)12-17-33-34-19(3)10-11-21(29)26-9/h18-20H,10-17H2,1-9H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyYUUROUALEPICCS-UHFFFAOYSA-N
XLogP4.55
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.82
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[2-methyl-4-[2-methyl-5-(methylamino)-5-oxopentan-2-yl]oxybutan-2-yl]-4-[2-methyl-4-(propan-2-ylamino)butan-2-yl]oxybutanamide
CID 170010587
N-[3-[3-(methoxymethoxy)-3-methylbutoxy]-3-methylbutyl]-N'-[3-methyl-3-[3-methyl-3-(propan-2-yloxymethoxy)butoxy]butyl]octanediamide
CID 170374124
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
N-[2-methyl-2-(3-methylbutoxy)propyl]-3-[[3-[[2-methyl-2-(3-methylbutoxy)propyl]amino]-3-oxopropyl]disulfanyl]propanamide
CID 146510269
2,2-dimethyl-N-[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]-4-(2-methylpentan-2-yloxy)butanamide;ethane
CID 162756506
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 121265091
N-methyl-4-(2-methylpropyldisulfanyl)pentanamide
CID 76701911
4-[(3-ethoxy-3-methylbutyl)amino]-4-oxobutanoic acid
CID 121263526
N-[3-(aminomethoxy)-3-methylbutyl]-4-methylpentanamide
CID 138462196
5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
CID 155574337
N-(2-aminoethyl)-2,2-dimethyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutanamide
CID 129027495
N-[2-[2-methyl-4-[2-methyl-4-(methylamino)butan-2-yl]oxybutan-2-yl]oxyethyl]-5-oxohexanamide
CID 144763173

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide?
The IUPAC name of 2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide (CID 178093784) is 2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide.
What is the SMILES notation for 2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide?
The canonical SMILES for 2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide is CNC(=O)CCC(C)SSCCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(C)C(C)C.
What is the InChIKey of 2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide?
The InChIKey is YUUROUALEPICCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N3O4S2/c1-18(2)20(4)28-23(31)24(5,6)14-16-32-25(7,8)13-15-27-22(30)12-17-33-34-19(3)10-11-21(29)26-9/h18-20H,10-17H2,1-9H3,(H,26,29)(H,27,30)(H,28,31).
What are the key properties of 2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide?
2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide has a molecular weight of 519.82 g/mol, XLogP of 4.55, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3-methylbutan-2-yl)-4-[2-methyl-4-[3-[[5-(methylamino)-5-oxopentan-2-yl]disulfanyl]propanoylamino]butan-2-yl]oxybutanamide is sourced from PubChem (CID 178093784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).