tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate

C34H43ClN2O9S — CID 91476061

IUPACtert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate
SMILESCC(C)Oc1cc(-c2ccc(OCCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)NS(=O)(=O)CCCO
InChIInChI=1S/C34H43ClN2O9S/c1-23(2)45-31-21-25(12-15-29(31)32(40)36-47(42,43)19-7-17-38)24-10-13-28(14-11-24)44-18-16-37(33(41)46-34(3,4)5)22-30(39)26-8-6-9-27(35)20-26/h6,8-15,20-21,23,30,38-39H,7,16-19,22H2,1-5H3,(H,36,40)/t30-/m0/s1
InChIKeyFMFKBUALZMLZCL-PMERELPUSA-N
MW691.24 g/mol
LogP5.59
Rot. Bonds15

About tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate

tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate (PubChem CID 91476061) has the molecular formula C34H43ClN2O9S and a molecular weight of 691.24 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate
PubChem CID91476061
Molecular FormulaC34H43ClN2O9S
Molecular Weight691.24 g/mol
Exact Mass690.24
IUPAC Nametert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate
SMILESCC(C)Oc1cc(-c2ccc(OCCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)NS(=O)(=O)CCCO
InChIInChI=1S/C34H43ClN2O9S/c1-23(2)45-31-21-25(12-15-29(31)32(40)36-47(42,43)19-7-17-38)24-10-13-28(14-11-24)44-18-16-37(33(41)46-34(3,4)5)22-30(39)26-8-6-9-27(35)20-26/h6,8-15,20-21,23,30,38-39H,7,16-19,22H2,1-5H3,(H,36,40)/t30-/m0/s1
InChIKeyFMFKBUALZMLZCL-PMERELPUSA-N
XLogP5.59
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.24
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]propyl]carbamic acid
CID 67097952
3-[[4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-2-propan-2-ylsulfanylbenzoyl]sulfamoyl]propyl acetate
CID 67097711
2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid
CID 67098253
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate
CID 91370198
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide
CID 11578018
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91456200
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 N-[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]ethyl]carbamate
CID 91581941
4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103207
methyl 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoate
CID 24823129
2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 91587853
2-[4-[4-(benzylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-phenylethyl]carbamic acid
CID 69103151

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate (CID 91476061) is tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate is CC(C)Oc1cc(-c2ccc(OCCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)NS(=O)(=O)CCCO.
What is the InChIKey of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate?
The InChIKey is FMFKBUALZMLZCL-PMERELPUSA-N. The full InChI is InChI=1S/C34H43ClN2O9S/c1-23(2)45-31-21-25(12-15-29(31)32(40)36-47(42,43)19-7-17-38)24-10-13-28(14-11-24)44-18-16-37(33(41)46-34(3,4)5)22-30(39)26-8-6-9-27(35)20-26/h6,8-15,20-21,23,30,38-39H,7,16-19,22H2,1-5H3,(H,36,40)/t30-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate?
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate has a molecular weight of 691.24 g/mol, XLogP of 5.59, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-propan-2-yloxyphenyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 91476061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).