methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate

C33H40ClNO5 — CID 24823129

IUPACmethyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1CC(C)C
InChIInChI=1S/C33H40ClNO5/c1-22(2)18-27-19-25(14-15-29(27)31(37)39-6)24-12-10-23(11-13-24)16-17-35(32(38)40-33(3,4)5)21-30(36)26-8-7-9-28(34)20-26/h7-15,19-20,22,30,36H,16-18,21H2,1-6H3/t30-/m0/s1
InChIKeyOMFQYRSVHAYSLZ-PMERELPUSA-N
MW566.14 g/mol
LogP7.51
Rot. Bonds10

About methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate

methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate (PubChem CID 24823129) has the molecular formula C33H40ClNO5 and a molecular weight of 566.14 g/mol. Its IUPAC name is methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate
PubChem CID24823129
Molecular FormulaC33H40ClNO5
Molecular Weight566.14 g/mol
Exact Mass565.26
IUPAC Namemethyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1CC(C)C
InChIInChI=1S/C33H40ClNO5/c1-22(2)18-27-19-25(14-15-29(27)31(37)39-6)24-12-10-23(11-13-24)16-17-35(32(38)40-33(3,4)5)21-30(36)26-8-7-9-28(34)20-26/h7-15,19-20,22,30,36H,16-18,21H2,1-6H3/t30-/m0/s1
InChIKeyOMFQYRSVHAYSLZ-PMERELPUSA-N
XLogP7.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.14
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
CID 67097732
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-methoxyphenyl]benzoate
CID 24822315
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate
CID 91370198
tert-butyl N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate
CID 91581941
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate
CID 69103883
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103273
tert-butyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]anilino]phenoxy]acetate
CID 24823792
methyl 2-[4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]phenyl]acetate
CID 91212018
tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 24823788
tert-butyl N-[2-[4-[(2-benzoyl-5-nitrobenzoyl)amino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 175609491

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate?
The IUPAC name of methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate (CID 24823129) is methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate.
What is the SMILES notation for methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate?
The canonical SMILES for methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate is COC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)cc1CC(C)C.
What is the InChIKey of methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate?
The InChIKey is OMFQYRSVHAYSLZ-PMERELPUSA-N. The full InChI is InChI=1S/C33H40ClNO5/c1-22(2)18-27-19-25(14-15-29(27)31(37)39-6)24-12-10-23(11-13-24)16-17-35(32(38)40-33(3,4)5)21-30(36)26-8-7-9-28(34)20-26/h7-15,19-20,22,30,36H,16-18,21H2,1-6H3/t30-/m0/s1.
What are the key properties of methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate?
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate has a molecular weight of 566.14 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate is sourced from PubChem (CID 24823129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).