[3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate

C38H40ClN9O8S — CID 75217837

About [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate

[3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate (PubChem CID 75217837) has the molecular formula C38H40ClN9O8S and a molecular weight of 818.31 g/mol. Its IUPAC name is [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate.

Molecular Properties

• Compound Name: [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate
• PubChem CID: 75217837
• Molecular Formula: C38H40ClN9O8S
• Molecular Weight: 818.31 g/mol
• Exact Mass: 817.24
• IUPAC Name: [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate
• SMILES: CC(N)C(=O)NCCC(=O)OCC(COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)CCNC(=O)C(C)N
• InChI: InChI=1S/C38H40ClN9O8S/c1-21(42)35(51)45-13-11-31(49)54-19-28(56-32(50)12-14-46-36(52)22(2)43)18-53-27-9-5-23(6-10-27)33-29(15-40)34(44)48-38(30(33)16-41)57-20-26-17-55-37(47-26)24-3-7-25(39)8-4-24/h3-10,17,21-22,28H,11-14,18-20,42-43H2,1-2H3,(H2,44,48)(H,45,51)(H,46,52)
• InChIKey: AOUKIULCGLIZCC-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 284.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.31
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate?

The IUPAC name of [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate (CID 75217837) is [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate.

What is the SMILES notation for [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate?

The canonical SMILES for [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate is CC(N)C(=O)NCCC(=O)OCC(COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)CCNC(=O)C(C)N.

What is the InChIKey of [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate?

The InChIKey is AOUKIULCGLIZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN9O8S/c1-21(42)35(51)45-13-11-31(49)54-19-28(56-32(50)12-14-46-36(52)22(2)43)18-53-27-9-5-23(6-10-27)33-29(15-40)34(44)48-38(30(33)16-41)57-20-26-17-55-37(47-26)24-3-7-25(39)8-4-24/h3-10,17,21-22,28H,11-14,18-20,42-43H2,1-2H3,(H2,44,48)(H,45,51)(H,46,52).

What are the key properties of [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate?

[3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate has a molecular weight of 818.31 g/mol, XLogP of 3.22, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[3-(2-aminopropanoylamino)propanoyloxy]propyl] 3-(2-aminopropanoylamino)propanoate is sourced from PubChem (CID 75217837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).