tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate

C36H46N2O8S — CID 91456200

IUPACtert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CCO)c(OC3CCCCC3)c2)cc1)C[C@H](O)c1ccccc1
InChIInChI=1S/C36H46N2O8S/c1-36(2,3)46-35(42)38(25-32(40)28-10-6-4-7-11-28)21-20-26-14-16-27(17-15-26)29-18-19-31(34(41)37-47(43,44)23-22-39)33(24-29)45-30-12-8-5-9-13-30/h4,6-7,10-11,14-19,24,30,32,39-40H,5,8-9,12-13,20-23,25H2,1-3H3,(H,37,41)/t32-/m0/s1
InChIKeyXNXQTYFFNNKMGH-YTTGMZPUSA-N
MW666.84 g/mol
LogP5.63
Rot. Bonds13

About tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate

tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate (PubChem CID 91456200) has the molecular formula C36H46N2O8S and a molecular weight of 666.84 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
PubChem CID91456200
Molecular FormulaC36H46N2O8S
Molecular Weight666.84 g/mol
Exact Mass666.30
IUPAC Nametert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CCO)c(OC3CCCCC3)c2)cc1)C[C@H](O)c1ccccc1
InChIInChI=1S/C36H46N2O8S/c1-36(2,3)46-35(42)38(25-32(40)28-10-6-4-7-11-28)21-20-26-14-16-27(17-15-26)29-18-19-31(34(41)37-47(43,44)23-22-39)33(24-29)45-30-12-8-5-9-13-30/h4,6-7,10-11,14-19,24,30,32,39-40H,5,8-9,12-13,20-23,25H2,1-3H3,(H,37,41)/t32-/m0/s1
InChIKeyXNXQTYFFNNKMGH-YTTGMZPUSA-N
XLogP5.63
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate (CID 91456200) is tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C(=O)NS(=O)(=O)CCO)c(OC3CCCCC3)c2)cc1)C[C@H](O)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The InChIKey is XNXQTYFFNNKMGH-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H46N2O8S/c1-36(2,3)46-35(42)38(25-32(40)28-10-6-4-7-11-28)21-20-26-14-16-27(17-15-26)29-18-19-31(34(41)37-47(43,44)23-22-39)33(24-29)45-30-12-8-5-9-13-30/h4,6-7,10-11,14-19,24,30,32,39-40H,5,8-9,12-13,20-23,25H2,1-3H3,(H,37,41)/t32-/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate has a molecular weight of 666.84 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate is sourced from PubChem (CID 91456200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).