methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate

C33H35NO5S — CID 69103883

IUPACmethyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1-c1cccs1
InChIInChI=1S/C33H35NO5S/c1-33(2,3)39-32(37)34(22-29(35)25-9-6-5-7-10-25)19-18-23-12-14-24(15-13-23)26-16-17-27(31(36)38-4)28(21-26)30-11-8-20-40-30/h5-17,20-21,29,35H,18-19,22H2,1-4H3/t29-/m0/s1
InChIKeyMCBKUOYOXROHNJ-LJAQVGFWSA-N
MW557.71 g/mol
LogP7.38
Rot. Bonds9

About methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate

methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate (PubChem CID 69103883) has the molecular formula C33H35NO5S and a molecular weight of 557.71 g/mol. Its IUPAC name is methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate
PubChem CID69103883
Molecular FormulaC33H35NO5S
Molecular Weight557.71 g/mol
Exact Mass557.22
IUPAC Namemethyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1-c1cccs1
InChIInChI=1S/C33H35NO5S/c1-33(2,3)39-32(37)34(22-29(35)25-9-6-5-7-10-25)19-18-23-12-14-24(15-13-23)26-16-17-27(31(36)38-4)28(21-26)30-11-8-20-40-30/h5-17,20-21,29,35H,18-19,22H2,1-4H3/t29-/m0/s1
InChIKeyMCBKUOYOXROHNJ-LJAQVGFWSA-N
XLogP7.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103273
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate
CID 24823129
methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
CID 67097732
methyl 2-cyclopentyl-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]amino]ethyl]phenyl]benzoate
CID 67097741
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91456200
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-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 86598960
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-[2-[4-(2-chlorophenyl)phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 151652416
tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate
CID 22171568
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate
CID 155703578

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate?
The IUPAC name of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate (CID 69103883) is methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate.
What is the SMILES notation for methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate?
The canonical SMILES for methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate is COC(=O)c1ccc(-c2ccc(CCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)cc1-c1cccs1.
What is the InChIKey of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate?
The InChIKey is MCBKUOYOXROHNJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H35NO5S/c1-33(2,3)39-32(37)34(22-29(35)25-9-6-5-7-10-25)19-18-23-12-14-24(15-13-23)26-16-17-27(31(36)38-4)28(21-26)30-11-8-20-40-30/h5-17,20-21,29,35H,18-19,22H2,1-4H3/t29-/m0/s1.
What are the key properties of methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate?
methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate has a molecular weight of 557.71 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate is sourced from PubChem (CID 69103883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).