2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate

C34H39N3O7S2 — CID 140564478

About 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate

2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate (PubChem CID 140564478) has the molecular formula C34H39N3O7S2 and a molecular weight of 665.83 g/mol. Its IUPAC name is 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate
• PubChem CID: 140564478
• Molecular Formula: C34H39N3O7S2
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.22
• IUPAC Name: 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate
• SMILES: CC(C)Sc1cc(-c2ccc(CCOC(=O)NC[C@H](OC3CCCCO3)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)CC#N
• InChI: InChI=1S/C34H39N3O7S2/c1-24(2)45-31-22-28(15-16-29(31)33(38)37-46(40,41)21-18-35)26-13-11-25(12-14-26)17-20-43-34(39)36-23-30(27-8-4-3-5-9-27)44-32-10-6-7-19-42-32/h3-5,8-9,11-16,22,24,30,32H,6-7,10,17,19-21,23H2,1-2H3,(H,36,39)(H,37,38)/t30-,32?/m0/s1
• InChIKey: NZZKDRUJDFAXBN-TZYYSAMKSA-N
• XLogP: 5.99
• TPSA: 143.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate?

The IUPAC name of 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate (CID 140564478) is 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate.

What is the SMILES notation for 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate?

The canonical SMILES for 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate is CC(C)Sc1cc(-c2ccc(CCOC(=O)NC[C@H](OC3CCCCO3)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)CC#N.

What is the InChIKey of 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate?

The InChIKey is NZZKDRUJDFAXBN-TZYYSAMKSA-N. The full InChI is InChI=1S/C34H39N3O7S2/c1-24(2)45-31-22-28(15-16-29(31)33(38)37-46(40,41)21-18-35)26-13-11-25(12-14-26)17-20-43-34(39)36-23-30(27-8-4-3-5-9-27)44-32-10-6-7-19-42-32/h3-5,8-9,11-16,22,24,30,32H,6-7,10,17,19-21,23H2,1-2H3,(H,36,39)(H,37,38)/t30-,32?/m0/s1.

What are the key properties of 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate?

2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate has a molecular weight of 665.83 g/mol, XLogP of 5.99, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl N-[(2R)-2-(oxan-2-yloxy)-2-phenylethyl]carbamate is sourced from PubChem (CID 140564478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).