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

C36H46N2O7S — CID 86598960

IUPACtert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(CC(=O)NS(C)(=O)=O)c(OC3CCCCC3)c2)cc1)C[C@H](O)c1ccccc1
InChIInChI=1S/C36H46N2O7S/c1-36(2,3)45-35(41)38(25-32(39)28-11-7-5-8-12-28)22-21-26-15-17-27(18-16-26)29-19-20-30(24-34(40)37-46(4,42)43)33(23-29)44-31-13-9-6-10-14-31/h5,7-8,11-12,15-20,23,31-32,39H,6,9-10,13-14,21-22,24-25H2,1-4H3,(H,37,40)/t32-/m0/s1
InChIKeyGQNVTQHOEUKUIC-YTTGMZPUSA-N
MW650.84 g/mol
LogP6.20
Rot. Bonds12

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

tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate (PubChem CID 86598960) has the molecular formula C36H46N2O7S and a molecular weight of 650.84 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
PubChem CID86598960
Molecular FormulaC36H46N2O7S
Molecular Weight650.84 g/mol
Exact Mass650.30
IUPAC Nametert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(CC(=O)NS(C)(=O)=O)c(OC3CCCCC3)c2)cc1)C[C@H](O)c1ccccc1
InChIInChI=1S/C36H46N2O7S/c1-36(2,3)45-35(41)38(25-32(39)28-11-7-5-8-12-28)22-21-26-15-17-27(18-16-26)29-19-20-30(24-34(40)37-46(4,42)43)33(23-29)44-31-13-9-6-10-14-31/h5,7-8,11-12,15-20,23,31-32,39H,6,9-10,13-14,21-22,24-25H2,1-4H3,(H,37,40)/t32-/m0/s1
InChIKeyGQNVTQHOEUKUIC-YTTGMZPUSA-N
XLogP6.20
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.84
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate (CID 86598960) is tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]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-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(CC(=O)NS(C)(=O)=O)c(OC3CCCCC3)c2)cc1)C[C@H](O)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The InChIKey is GQNVTQHOEUKUIC-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H46N2O7S/c1-36(2,3)45-35(41)38(25-32(39)28-11-7-5-8-12-28)22-21-26-15-17-27(18-16-26)29-19-20-30(24-34(40)37-46(4,42)43)33(23-29)44-31-13-9-6-10-14-31/h5,7-8,11-12,15-20,23,31-32,39H,6,9-10,13-14,21-22,24-25H2,1-4H3,(H,37,40)/t32-/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate has a molecular weight of 650.84 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate is sourced from PubChem (CID 86598960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).