[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate

C36H38ClN7O6S — CID 123354375

About [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate (PubChem CID 123354375) has the molecular formula C36H38ClN7O6S and a molecular weight of 732.26 g/mol. Its IUPAC name is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate
• PubChem CID: 123354375
• Molecular Formula: C36H38ClN7O6S
• Molecular Weight: 732.26 g/mol
• Exact Mass: 731.23
• IUPAC Name: [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate
• SMILES: CC(C)C(N)C(=O)OC[C@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)C(N)C(C)C
• InChI: InChI=1S/C36H38ClN7O6S/c1-19(2)30(40)35(45)49-17-26(50-36(46)31(41)20(3)4)16-47-25-11-7-21(8-12-25)29-27(13-38)32(42)44-34(28(29)14-39)51-18-24-15-48-33(43-24)22-5-9-23(37)10-6-22/h5-12,15,19-20,26,30-31H,16-18,40-41H2,1-4H3,(H2,42,44)/t26-,30?,31?/m0/s1
• InChIKey: JRHSVXGPUJDJJU-CSIYFNBESA-N
• XLogP: 5.48
• TPSA: 226.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.26
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate?

The IUPAC name of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate (CID 123354375) is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate.

What is the SMILES notation for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate?

The canonical SMILES for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OC[C@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)C(N)C(C)C.

What is the InChIKey of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate?

The InChIKey is JRHSVXGPUJDJJU-CSIYFNBESA-N. The full InChI is InChI=1S/C36H38ClN7O6S/c1-19(2)30(40)35(45)49-17-26(50-36(46)31(41)20(3)4)16-47-25-11-7-21(8-12-25)29-27(13-38)32(42)44-34(28(29)14-39)51-18-24-15-48-33(43-24)22-5-9-23(37)10-6-22/h5-12,15,19-20,26,30-31H,16-18,40-41H2,1-4H3,(H2,42,44)/t26-,30?,31?/m0/s1.

What are the key properties of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate?

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate has a molecular weight of 732.26 g/mol, XLogP of 5.48, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 123354375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).