N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide

C19H33NO4S — CID 159575972

IUPACN-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide
SMILESCC(C)SC(C)C(=O)CCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)C(C)C
InChIInChI=1S/C19H33NO4S/c1-11(2)19(24)13(5)10-17(22)14(6)20-18(23)9-8-16(21)15(7)25-12(3)4/h11-15H,8-10H2,1-7H3,(H,20,23)/t13-,14+,15?/m1/s1
InChIKeyMBRLVOKFAGJCAS-GNXJLENFSA-N
MW371.54 g/mol
LogP3.19
Rot. Bonds12

About N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide

N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide (PubChem CID 159575972) has the molecular formula C19H33NO4S and a molecular weight of 371.54 g/mol. Its IUPAC name is N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide.

Molecular Properties

Compound NameN-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide
PubChem CID159575972
Molecular FormulaC19H33NO4S
Molecular Weight371.54 g/mol
Exact Mass371.21
IUPAC NameN-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide
SMILESCC(C)SC(C)C(=O)CCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)C(C)C
InChIInChI=1S/C19H33NO4S/c1-11(2)19(24)13(5)10-17(22)14(6)20-18(23)9-8-16(21)15(7)25-12(3)4/h11-15H,8-10H2,1-7H3,(H,20,23)/t13-,14+,15?/m1/s1
InChIKeyMBRLVOKFAGJCAS-GNXJLENFSA-N
XLogP3.19
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

(4S)-6-methyl-5-oxo-4-[(4-oxo-5-propan-2-ylsulfanylhexanoyl)amino]heptanoic acid
CID 159506357
N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-2-methylpropanamide
CID 159866906
2-methyl-4-oxo-5-(5-oxohexanoylamino)-N-propan-2-ylhexanamide
CID 158753511
methyl (2R)-2,5-dimethyl-4-oxohexanoate;methyl (2R,5R)-2-methyl-4-oxo-5-(propanoylamino)hexanoate;propanoic acid
CID 159609328
(5S)-4-oxo-5-(propanoylamino)hexanamide
CID 126731889
(5S)-5-acetamido-N-methyl-4-oxohexanamide
CID 118531983
2-[2-[bis[2-[(2,7-dimethyl-3,6-dioxooctan-4-yl)amino]-2-oxoethyl]amino]ethyl-[2-[(2,7-dimethyl-3,6-dioxooctan-4-yl)amino]-2-oxoethyl]amino]-N-(2,7-dimethyl-3,6-dioxooctan-4-yl)acetamide
CID 135274511
8-methyl-4,7-dioxo-N-propan-2-ylnonanamide
CID 157173964
tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate
CID 157455298
5-methyl-N-[(4S)-2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]-4-oxohexanamide
CID 177095418
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
N-(2,8-dimethyl-3,7-dioxononan-4-yl)-6-methyl-4-[[6-methyl-5-oxo-4-(sulfanylamino)heptanoyl]amino]-5-oxoheptanamide
CID 137410427

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide?
The IUPAC name of N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide (CID 159575972) is N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide.
What is the SMILES notation for N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide?
The canonical SMILES for N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide is CC(C)SC(C)C(=O)CCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)C(C)C.
What is the InChIKey of N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide?
The InChIKey is MBRLVOKFAGJCAS-GNXJLENFSA-N. The full InChI is InChI=1S/C19H33NO4S/c1-11(2)19(24)13(5)10-17(22)14(6)20-18(23)9-8-16(21)15(7)25-12(3)4/h11-15H,8-10H2,1-7H3,(H,20,23)/t13-,14+,15?/m1/s1.
What are the key properties of N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide?
N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide has a molecular weight of 371.54 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-5,7-dimethyl-3,6-dioxooctan-2-yl]-4-oxo-5-propan-2-ylsulfanylhexanamide is sourced from PubChem (CID 159575972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).