4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate

C35H59NO7S3 — CID 177172452

IUPAC4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate
SMILESCC(C)C(CC(C)(C)Cc1ccccc1)C(=O)N1CCOCC1.CC(C)O[C@H](C)C(=O)O[C@H](C)C(=O)C(C)C.OCCSC(=S)S
InChIInChI=1S/C20H31NO2.C12H22O4.C3H6OS3/c1-16(2)18(19(22)21-10-12-23-13-11-21)15-20(3,4)14-17-8-6-5-7-9-17;1-7(2)11(13)9(5)16-12(14)10(6)15-8(3)4;4-1-2-7-3(5)6/h5-9,16,18H,10-15H2,1-4H3;7-10H,1-6H3;4H,1-2H2,(H,5,6)/t;9-,10-;/m.1./s1
InChIKeySBCLOTPAXOMIHJ-XCONSJKQSA-N
MW702.06 g/mol
LogP6.66
Rot. Bonds14

About 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate

4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate (PubChem CID 177172452) has the molecular formula C35H59NO7S3 and a molecular weight of 702.06 g/mol. Its IUPAC name is 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate.

Molecular Properties

Compound Name4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate
PubChem CID177172452
Molecular FormulaC35H59NO7S3
Molecular Weight702.06 g/mol
Exact Mass701.35
IUPAC Name4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate
SMILESCC(C)C(CC(C)(C)Cc1ccccc1)C(=O)N1CCOCC1.CC(C)O[C@H](C)C(=O)O[C@H](C)C(=O)C(C)C.OCCSC(=S)S
InChIInChI=1S/C20H31NO2.C12H22O4.C3H6OS3/c1-16(2)18(19(22)21-10-12-23-13-11-21)15-20(3,4)14-17-8-6-5-7-9-17;1-7(2)11(13)9(5)16-12(14)10(6)15-8(3)4;4-1-2-7-3(5)6/h5-9,16,18H,10-15H2,1-4H3;7-10H,1-6H3;4H,1-2H2,(H,5,6)/t;9-,10-;/m.1./s1
InChIKeySBCLOTPAXOMIHJ-XCONSJKQSA-N
XLogP6.66
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.06
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate?
The IUPAC name of 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate (CID 177172452) is 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate.
What is the SMILES notation for 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate?
The canonical SMILES for 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate is CC(C)C(CC(C)(C)Cc1ccccc1)C(=O)N1CCOCC1.CC(C)O[C@H](C)C(=O)O[C@H](C)C(=O)C(C)C.OCCSC(=S)S.
What is the InChIKey of 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate?
The InChIKey is SBCLOTPAXOMIHJ-XCONSJKQSA-N. The full InChI is InChI=1S/C20H31NO2.C12H22O4.C3H6OS3/c1-16(2)18(19(22)21-10-12-23-13-11-21)15-20(3,4)14-17-8-6-5-7-9-17;1-7(2)11(13)9(5)16-12(14)10(6)15-8(3)4;4-1-2-7-3(5)6/h5-9,16,18H,10-15H2,1-4H3;7-10H,1-6H3;4H,1-2H2,(H,5,6)/t;9-,10-;/m.1./s1.
What are the key properties of 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate?
4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate has a molecular weight of 702.06 g/mol, XLogP of 6.66, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate is sourced from PubChem (CID 177172452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).