[(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate

C38H50N2O7S — CID 90755304

IUPAC[(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)N(CCc1ccc(-c2ccc(S(N)(=O)=O)c(OC3CCCCC3)c2)cc1)C(=O)OC[C@H](OC1CCCCO1)c1ccccc1
InChIInChI=1S/C38H50N2O7S/c1-38(2,3)40(37(41)45-27-34(30-12-6-4-7-13-30)47-36-16-10-11-25-44-36)24-23-28-17-19-29(20-18-28)31-21-22-35(48(39,42)43)33(26-31)46-32-14-8-5-9-15-32/h4,6-7,12-13,17-22,26,32,34,36H,5,8-11,14-16,23-25,27H2,1-3H3,(H2,39,42,43)/t34-,36?/m0/s1
InChIKeyYJXYINAHZGPNFB-KNPJQLEMSA-N
MW678.89 g/mol
LogP7.78
Rot. Bonds12

About [(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate

[(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate (PubChem CID 90755304) has the molecular formula C38H50N2O7S and a molecular weight of 678.89 g/mol. Its IUPAC name is [(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate
PubChem CID90755304
Molecular FormulaC38H50N2O7S
Molecular Weight678.89 g/mol
Exact Mass678.33
IUPAC Name[(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)N(CCc1ccc(-c2ccc(S(N)(=O)=O)c(OC3CCCCC3)c2)cc1)C(=O)OC[C@H](OC1CCCCO1)c1ccccc1
InChIInChI=1S/C38H50N2O7S/c1-38(2,3)40(37(41)45-27-34(30-12-6-4-7-13-30)47-36-16-10-11-25-44-36)24-23-28-17-19-29(20-18-28)31-21-22-35(48(39,42)43)33(26-31)46-32-14-8-5-9-15-32/h4,6-7,12-13,17-22,26,32,34,36H,5,8-11,14-16,23-25,27H2,1-3H3,(H2,39,42,43)/t34-,36?/m0/s1
InChIKeyYJXYINAHZGPNFB-KNPJQLEMSA-N
XLogP7.78
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.89
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate?
The IUPAC name of [(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate (CID 90755304) is [(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate.
What is the SMILES notation for [(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate?
The canonical SMILES for [(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate is CC(C)(C)N(CCc1ccc(-c2ccc(S(N)(=O)=O)c(OC3CCCCC3)c2)cc1)C(=O)OC[C@H](OC1CCCCO1)c1ccccc1.
What is the InChIKey of [(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate?
The InChIKey is YJXYINAHZGPNFB-KNPJQLEMSA-N. The full InChI is InChI=1S/C38H50N2O7S/c1-38(2,3)40(37(41)45-27-34(30-12-6-4-7-13-30)47-36-16-10-11-25-44-36)24-23-28-17-19-29(20-18-28)31-21-22-35(48(39,42)43)33(26-31)46-32-14-8-5-9-15-32/h4,6-7,12-13,17-22,26,32,34,36H,5,8-11,14-16,23-25,27H2,1-3H3,(H2,39,42,43)/t34-,36?/m0/s1.
What are the key properties of [(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate?
[(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate has a molecular weight of 678.89 g/mol, XLogP of 7.78, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(oxan-2-yloxy)-2-phenylethyl] N-tert-butyl-N-[2-[4-(3-cyclohexyloxy-4-sulfamoylphenyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 90755304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).