[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride

C32H32Cl3N7O6S — CID 46829930

About [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride (PubChem CID 46829930) has the molecular formula C32H32Cl3N7O6S and a molecular weight of 749.08 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-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride.

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-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride
• PubChem CID: 46829930
• Molecular Formula: C32H32Cl3N7O6S
• Molecular Weight: 749.08 g/mol
• Exact Mass: 747.12
• IUPAC Name: [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride
• SMILES: C[C@@H](N)C(=O)OC[C@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@@H](C)N.Cl.Cl
• InChI: InChI=1S/C32H30ClN7O6S.2ClH/c1-17(36)31(41)45-15-24(46-32(42)18(2)37)14-43-23-9-5-19(6-10-23)27-25(11-34)28(38)40-30(26(27)12-35)47-16-22-13-44-29(39-22)20-3-7-21(33)8-4-20;;/h3-10,13,17-18,24H,14-16,36-37H2,1-2H3,(H2,38,40);2*1H/t17-,18-,24+;;/m1../s1
• InChIKey: VQRZFYQJDLYDKI-CXSJKQHCSA-N
• XLogP: 5.05
• TPSA: 226.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.08
LogP ≤ 5	5.05
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-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride?

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-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride (CID 46829930) is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride.

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-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride?

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-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride is C[C@@H](N)C(=O)OC[C@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@@H](C)N.Cl.Cl.

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-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride?

The InChIKey is VQRZFYQJDLYDKI-CXSJKQHCSA-N. The full InChI is InChI=1S/C32H30ClN7O6S.2ClH/c1-17(36)31(41)45-15-24(46-32(42)18(2)37)14-43-23-9-5-19(6-10-23)27-25(11-34)28(38)40-30(26(27)12-35)47-16-22-13-44-29(39-22)20-3-7-21(33)8-4-20;;/h3-10,13,17-18,24H,14-16,36-37H2,1-2H3,(H2,38,40);2*1H/t17-,18-,24+;;/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-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride?

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride has a molecular weight of 749.08 g/mol, XLogP of 5.05, 13 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-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride is sourced from PubChem (CID 46829930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).