2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid

C34H39N3O7S2 — CID 67097249

IUPAC2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid
SMILESCC(C)Sc1cc(-c2ccc(CCN(C[C@@H](OC3CCCCO3)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)CC#N
InChIInChI=1S/C34H39N3O7S2/c1-24(2)45-31-22-28(15-16-29(31)33(38)36-46(41,42)21-18-35)26-13-11-25(12-14-26)17-19-37(34(39)40)23-30(27-8-4-3-5-9-27)44-32-10-6-7-20-43-32/h3-5,8-9,11-16,22,24,30,32H,6-7,10,17,19-21,23H2,1-2H3,(H,36,38)(H,39,40)/t30-,32?/m1/s1
InChIKeySYQTVDHGZBHOPQ-VETVTEPKSA-N
MW665.83 g/mol
LogP6.24
Rot. Bonds14

About 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid

2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid (PubChem CID 67097249) 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-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid
PubChem CID67097249
Molecular FormulaC34H39N3O7S2
Molecular Weight665.83 g/mol
Exact Mass665.22
IUPAC Name2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid
SMILESCC(C)Sc1cc(-c2ccc(CCN(C[C@@H](OC3CCCCO3)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)CC#N
InChIInChI=1S/C34H39N3O7S2/c1-24(2)45-31-22-28(15-16-29(31)33(38)36-46(41,42)21-18-35)26-13-11-25(12-14-26)17-19-37(34(39)40)23-30(27-8-4-3-5-9-27)44-32-10-6-7-20-43-32/h3-5,8-9,11-16,22,24,30,32H,6-7,10,17,19-21,23H2,1-2H3,(H,36,38)(H,39,40)/t30-,32?/m1/s1
InChIKeySYQTVDHGZBHOPQ-VETVTEPKSA-N
XLogP6.24
TPSA146.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.83
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid?
The IUPAC name of 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid (CID 67097249) is 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid.
What is the SMILES notation for 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid?
The canonical SMILES for 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid is CC(C)Sc1cc(-c2ccc(CCN(C[C@@H](OC3CCCCO3)c3ccccc3)C(=O)O)cc2)ccc1C(=O)NS(=O)(=O)CC#N.
What is the InChIKey of 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid?
The InChIKey is SYQTVDHGZBHOPQ-VETVTEPKSA-N. The full InChI is InChI=1S/C34H39N3O7S2/c1-24(2)45-31-22-28(15-16-29(31)33(38)36-46(41,42)21-18-35)26-13-11-25(12-14-26)17-19-37(34(39)40)23-30(27-8-4-3-5-9-27)44-32-10-6-7-20-43-32/h3-5,8-9,11-16,22,24,30,32H,6-7,10,17,19-21,23H2,1-2H3,(H,36,38)(H,39,40)/t30-,32?/m1/s1.
What are the key properties of 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid?
2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid has a molecular weight of 665.83 g/mol, XLogP of 6.24, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyanomethylsulfonylcarbamoyl)-3-propan-2-ylsulfanylphenyl]phenyl]ethyl-[(2S)-2-(oxan-2-yloxy)-2-phenylethyl]carbamic acid is sourced from PubChem (CID 67097249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).