[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride

C36H40Cl3N7O6S — CID 46829891

About [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride (PubChem CID 46829891) has the molecular formula C36H40Cl3N7O6S and a molecular weight of 805.18 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-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;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-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride
• PubChem CID: 46829891
• Molecular Formula: C36H40Cl3N7O6S
• Molecular Weight: 805.18 g/mol
• Exact Mass: 803.18
• IUPAC Name: [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride
• SMILES: Cl.Cl.N#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)CCCCN)OC(=O)CCCCN)cc1
• InChI: InChI=1S/C36H38ClN7O6S.2ClH/c37-25-11-7-24(8-12-25)35-43-26(19-49-35)22-51-36-30(18-41)33(29(17-40)34(42)44-36)23-9-13-27(14-10-23)47-20-28(50-32(46)6-2-4-16-39)21-48-31(45)5-1-3-15-38;;/h7-14,19,28H,1-6,15-16,20-22,38-39H2,(H2,42,44);2*1H/t28-;;/m0../s1
• InChIKey: DVYGNOZUGALPSO-ZXVJYWQYSA-N
• XLogP: 6.61
• TPSA: 226.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.18
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;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-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride (CID 46829891) is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;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-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;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-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride is Cl.Cl.N#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](COC(=O)CCCCN)OC(=O)CCCCN)cc1.

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-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride?

The InChIKey is DVYGNOZUGALPSO-ZXVJYWQYSA-N. The full InChI is InChI=1S/C36H38ClN7O6S.2ClH/c37-25-11-7-24(8-12-25)35-43-26(19-49-35)22-51-36-30(18-41)33(29(17-40)34(42)44-36)23-9-13-27(14-10-23)47-20-28(50-32(46)6-2-4-16-39)21-48-31(45)5-1-3-15-38;;/h7-14,19,28H,1-6,15-16,20-22,38-39H2,(H2,42,44);2*1H/t28-;;/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-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride?

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride has a molecular weight of 805.18 g/mol, XLogP of 6.61, 19 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-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride is sourced from PubChem (CID 46829891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).