2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride

C38H60FNO9S — CID 160771367

IUPAC2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride
SMILESC.C.C.C.COC(CCc1ccccc1)CC(C)=O.COc1ccc(NC(=O)C(C(C)=O)C(CCc2ccccc2)OC)c(S(=O)(=O)O)c1.F
InChIInChI=1S/C21H25NO7S.C13H18O2.4CH4.FH/c1-14(23)20(18(29-3)12-9-15-7-5-4-6-8-15)21(24)22-17-11-10-16(28-2)13-19(17)30(25,26)27;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;;/h4-8,10-11,13,18,20H,9,12H2,1-3H3,(H,22,24)(H,25,26,27);3-7,13H,8-10H2,1-2H3;4*1H4;1H
InChIKeyRZJAYIINTPNAPB-UHFFFAOYSA-N
MW725.96 g/mol
LogP8.04
Rot. Bonds16

About 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride

2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride (PubChem CID 160771367) has the molecular formula C38H60FNO9S and a molecular weight of 725.96 g/mol. Its IUPAC name is 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride.

Molecular Properties

Compound Name2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride
PubChem CID160771367
Molecular FormulaC38H60FNO9S
Molecular Weight725.96 g/mol
Exact Mass725.40
IUPAC Name2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride
SMILESC.C.C.C.COC(CCc1ccccc1)CC(C)=O.COc1ccc(NC(=O)C(C(C)=O)C(CCc2ccccc2)OC)c(S(=O)(=O)O)c1.F
InChIInChI=1S/C21H25NO7S.C13H18O2.4CH4.FH/c1-14(23)20(18(29-3)12-9-15-7-5-4-6-8-15)21(24)22-17-11-10-16(28-2)13-19(17)30(25,26)27;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;;/h4-8,10-11,13,18,20H,9,12H2,1-3H3,(H,22,24)(H,25,26,27);3-7,13H,8-10H2,1-2H3;4*1H4;1H
InChIKeyRZJAYIINTPNAPB-UHFFFAOYSA-N
XLogP8.04
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.96
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen
CID 160669791
2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride
CID 160949495
6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid
CID 158816498
6-(4-ethenylphenyl)-4-methoxyhexan-2-one;methane
CID 159532583
2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid
CID 121003501
N-[4-methoxy-2-(2-phenylethylamino)phenyl]acetamide
CID 75438254
(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate
CID 58602309
2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid
CID 143152545
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
1-methoxy-4-[2-[1-(4-methoxyphenyl)-4-phenylbutan-2-yl]oxy-4-phenylbutyl]benzene
CID 130301426

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride?
The IUPAC name of 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride (CID 160771367) is 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride.
What is the SMILES notation for 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride?
The canonical SMILES for 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride is C.C.C.C.COC(CCc1ccccc1)CC(C)=O.COc1ccc(NC(=O)C(C(C)=O)C(CCc2ccccc2)OC)c(S(=O)(=O)O)c1.F.
What is the InChIKey of 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride?
The InChIKey is RZJAYIINTPNAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S.C13H18O2.4CH4.FH/c1-14(23)20(18(29-3)12-9-15-7-5-4-6-8-15)21(24)22-17-11-10-16(28-2)13-19(17)30(25,26)27;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;;/h4-8,10-11,13,18,20H,9,12H2,1-3H3,(H,22,24)(H,25,26,27);3-7,13H,8-10H2,1-2H3;4*1H4;1H.
What are the key properties of 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride?
2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride has a molecular weight of 725.96 g/mol, XLogP of 8.04, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride is sourced from PubChem (CID 160771367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).