tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate

C36H48N2O7S — CID 91370198

IUPACtert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate
SMILESCC(C)Cc1cc(-c2ccc(CCCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)NS(=O)(=O)CCCO
InChIInChI=1S/C36H48N2O7S/c1-26(2)23-31-24-30(18-19-32(31)34(41)37-46(43,44)22-10-21-39)28-16-14-27(15-17-28)11-9-20-38(35(42)45-36(3,4)5)25-33(40)29-12-7-6-8-13-29/h6-8,12-19,24,26,33,39-40H,9-11,20-23,25H2,1-5H3,(H,37,41)/t33-/m0/s1
InChIKeyPUTHIXDAXVCBLB-XIFFEERXSA-N
MW652.85 g/mol
LogP5.90
Rot. Bonds15

About tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate

tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate (PubChem CID 91370198) has the molecular formula C36H48N2O7S and a molecular weight of 652.85 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate
PubChem CID91370198
Molecular FormulaC36H48N2O7S
Molecular Weight652.85 g/mol
Exact Mass652.32
IUPAC Nametert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate
SMILESCC(C)Cc1cc(-c2ccc(CCCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)NS(=O)(=O)CCCO
InChIInChI=1S/C36H48N2O7S/c1-26(2)23-31-24-30(18-19-32(31)34(41)37-46(43,44)22-10-21-39)28-16-14-27(15-17-28)11-9-20-38(35(42)45-36(3,4)5)25-33(40)29-12-7-6-8-13-29/h6-8,12-19,24,26,33,39-40H,9-11,20-23,25H2,1-5H3,(H,37,41)/t33-/m0/s1
InChIKeyPUTHIXDAXVCBLB-XIFFEERXSA-N
XLogP5.90
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.85
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate (CID 91370198) is tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate is CC(C)Cc1cc(-c2ccc(CCCN(C[C@H](O)c3ccccc3)C(=O)OC(C)(C)C)cc2)ccc1C(=O)NS(=O)(=O)CCCO.
What is the InChIKey of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate?
The InChIKey is PUTHIXDAXVCBLB-XIFFEERXSA-N. The full InChI is InChI=1S/C36H48N2O7S/c1-26(2)23-31-24-30(18-19-32(31)34(41)37-46(43,44)22-10-21-39)28-16-14-27(15-17-28)11-9-20-38(35(42)45-36(3,4)5)25-33(40)29-12-7-6-8-13-29/h6-8,12-19,24,26,33,39-40H,9-11,20-23,25H2,1-5H3,(H,37,41)/t33-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate?
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate has a molecular weight of 652.85 g/mol, XLogP of 5.90, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[3-[4-[4-(3-hydroxypropylsulfonylcarbamoyl)-3-(2-methylpropyl)phenyl]phenyl]propyl]carbamate is sourced from PubChem (CID 91370198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).