[(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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid)

C38H36ClF6N7O12S — CID 87385651

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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid)

[(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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87385651) has the molecular formula C38H36ClF6N7O12S and a molecular weight of 964.25 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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid).

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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87385651
• Molecular Formula: C38H36ClF6N7O12S
• Molecular Weight: 964.25 g/mol
• Exact Mass: 963.17
• 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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(O)C(N)C(=O)O[C@H](COC(=O)[C@@H](N)[C@@H](C)O)COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H34ClN7O8S.2C2HF3O2/c1-17(43)28(38)33(45)49-15-24(50-34(46)29(39)18(2)44)14-47-23-9-5-19(6-10-23)27-25(11-36)30(40)42-32(26(27)12-37)51-16-22-13-48-31(41-22)20-3-7-21(35)8-4-20;2*3-2(4,5)1(6)7/h3-10,13,17-18,24,28-29,43-44H,14-16,38-39H2,1-2H3,(H2,40,42);2*(H,6,7)/t17-,18?,24+,28+,29?;;/m1../s1
• InChIKey: ALBYSASDOPCFMH-XXSPOUDKSA-N
• XLogP: 4.19
• TPSA: 341.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.25
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid)?

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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid) (CID 87385651) 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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid).

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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid)?

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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid) is CC(O)C(N)C(=O)O[C@H](COC(=O)[C@@H](N)[C@@H](C)O)COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ALBYSASDOPCFMH-XXSPOUDKSA-N. The full InChI is InChI=1S/C34H34ClN7O8S.2C2HF3O2/c1-17(43)28(38)33(45)49-15-24(50-34(46)29(39)18(2)44)14-47-23-9-5-19(6-10-23)27-25(11-36)30(40)42-32(26(27)12-37)51-16-22-13-48-31(41-22)20-3-7-21(35)8-4-20;2*3-2(4,5)1(6)7/h3-10,13,17-18,24,28-29,43-44H,14-16,38-39H2,1-2H3,(H2,40,42);2*(H,6,7)/t17-,18?,24+,28+,29?;;/m1../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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid)?

[(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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 964.25 g/mol, XLogP of 4.19, 15 rotatable bonds, 7 hydrogen bond donors, and 18 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-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87385651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).