2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one

C19H38N2O2S — CID 153483295

IUPAC2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one
SMILESCC(C)NC(CCSCC(NC(C)C)C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C19H38N2O2S/c1-12(2)18(22)16(20-14(5)6)9-10-24-11-17(21-15(7)8)19(23)13(3)4/h12-17,20-21H,9-11H2,1-8H3
InChIKeyGQBZFBDGGICTIW-UHFFFAOYSA-N
MW358.59 g/mol
LogP3.29
Rot. Bonds13

About 2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one

2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one (PubChem CID 153483295) has the molecular formula C19H38N2O2S and a molecular weight of 358.59 g/mol. Its IUPAC name is 2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one
PubChem CID153483295
Molecular FormulaC19H38N2O2S
Molecular Weight358.59 g/mol
Exact Mass358.27
IUPAC Name2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one
SMILESCC(C)NC(CCSCC(NC(C)C)C(=O)C(C)C)C(=O)C(C)C
InChIInChI=1S/C19H38N2O2S/c1-12(2)18(22)16(20-14(5)6)9-10-24-11-17(21-15(7)8)19(23)13(3)4/h12-17,20-21H,9-11H2,1-8H3
InChIKeyGQBZFBDGGICTIW-UHFFFAOYSA-N
XLogP3.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 169026533
(4S)-6-[3-(1-amino-3-oxobutoxy)-2-hydroxypropyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 170226185
2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
CID 18739782
4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one
CID 160866076
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461
2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
CID 146513972
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 66104100
4-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)butanoic acid
CID 63857783
4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanamide
CID 63034299
N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]butanamide
CID 59260631

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one?
The IUPAC name of 2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one (CID 153483295) is 2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one.
What is the SMILES notation for 2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one?
The canonical SMILES for 2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one is CC(C)NC(CCSCC(NC(C)C)C(=O)C(C)C)C(=O)C(C)C.
What is the InChIKey of 2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one?
The InChIKey is GQBZFBDGGICTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O2S/c1-12(2)18(22)16(20-14(5)6)9-10-24-11-17(21-15(7)8)19(23)13(3)4/h12-17,20-21H,9-11H2,1-8H3.
What are the key properties of 2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one?
2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one has a molecular weight of 358.59 g/mol, XLogP of 3.29, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one is sourced from PubChem (CID 153483295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).