[(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate

C37H48N2O7 — CID 53317257

IUPAC[(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate
SMILESCOc1ccc(CCN(C)C(=O)[C@H](OC(=O)C(N(C)C(=O)CCCCCc2ccccc2)C(C)(C)O)c2ccccc2)cc1OC
InChIInChI=1S/C37H48N2O7/c1-37(2,43)34(39(4)32(40)21-15-8-12-18-27-16-10-7-11-17-27)36(42)46-33(29-19-13-9-14-20-29)35(41)38(3)25-24-28-22-23-30(44-5)31(26-28)45-6/h7,9-11,13-14,16-17,19-20,22-23,26,33-34,43H,8,12,15,18,21,24-25H2,1-6H3/t33-,34?/m1/s1
InChIKeyHFJLCZURLFCCFE-BONSOQDYSA-N
MW632.80 g/mol
LogP5.39
Rot. Bonds17

About [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate

[(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate (PubChem CID 53317257) has the molecular formula C37H48N2O7 and a molecular weight of 632.80 g/mol. Its IUPAC name is [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate.

Molecular Properties

Compound Name[(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate
PubChem CID53317257
Molecular FormulaC37H48N2O7
Molecular Weight632.80 g/mol
Exact Mass632.35
IUPAC Name[(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate
SMILESCOc1ccc(CCN(C)C(=O)[C@H](OC(=O)C(N(C)C(=O)CCCCCc2ccccc2)C(C)(C)O)c2ccccc2)cc1OC
InChIInChI=1S/C37H48N2O7/c1-37(2,43)34(39(4)32(40)21-15-8-12-18-27-16-10-7-11-17-27)36(42)46-33(29-19-13-9-14-20-29)35(41)38(3)25-24-28-22-23-30(44-5)31(26-28)45-6/h7,9-11,13-14,16-17,19-20,22-23,26,33-34,43H,8,12,15,18,21,24-25H2,1-6H3/t33-,34?/m1/s1
InChIKeyHFJLCZURLFCCFE-BONSOQDYSA-N
XLogP5.39
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate with MolForge

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Related Compounds

(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-methyl-5-phenylpentanamide
CID 110308885
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
5-(4-aminophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpentanamide
CID 10089639
(1R)-4-(3,4-dimethoxyphenyl)-1-phenylbutan-1-amine
CID 174421417
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
N-(2-aminoethyl)-2-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 120884990
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide
CID 42706026
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate?
The IUPAC name of [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate (CID 53317257) is [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate.
What is the SMILES notation for [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate?
The canonical SMILES for [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate is COc1ccc(CCN(C)C(=O)[C@H](OC(=O)C(N(C)C(=O)CCCCCc2ccccc2)C(C)(C)O)c2ccccc2)cc1OC.
What is the InChIKey of [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate?
The InChIKey is HFJLCZURLFCCFE-BONSOQDYSA-N. The full InChI is InChI=1S/C37H48N2O7/c1-37(2,43)34(39(4)32(40)21-15-8-12-18-27-16-10-7-11-17-27)36(42)46-33(29-19-13-9-14-20-29)35(41)38(3)25-24-28-22-23-30(44-5)31(26-28)45-6/h7,9-11,13-14,16-17,19-20,22-23,26,33-34,43H,8,12,15,18,21,24-25H2,1-6H3/t33-,34?/m1/s1.
What are the key properties of [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate?
[(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate has a molecular weight of 632.80 g/mol, XLogP of 5.39, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxo-1-phenylethyl] 3-hydroxy-3-methyl-2-[methyl(6-phenylhexanoyl)amino]butanoate is sourced from PubChem (CID 53317257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).