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

C48H56ClN9O12S — CID 91133752

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

[3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate (PubChem CID 91133752) has the molecular formula C48H56ClN9O12S and a molecular weight of 1018.55 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-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]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-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
• PubChem CID: 91133752
• Molecular Formula: C48H56ClN9O12S
• Molecular Weight: 1018.55 g/mol
• Exact Mass: 1017.35
• IUPAC Name: [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)OCC(COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H56ClN9O12S/c1-25(55-45(63)69-47(5,6)7)39(59)53-27(3)43(61)67-23-34(68-44(62)28(4)54-40(60)26(2)56-46(64)70-48(8,9)10)22-65-33-17-13-29(14-18-33)37-35(19-50)38(52)58-42(36(37)20-51)71-24-32-21-66-41(57-32)30-11-15-31(49)16-12-30/h11-18,21,25-28,34H,22-24H2,1-10H3,(H2,52,58)(H,53,59)(H,54,60)(H,55,63)(H,56,64)
• InChIKey: NGAKZLYQUVHQPP-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 309.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.55
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]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-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate (CID 91133752) is [3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]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-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]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-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)OCC(COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C.

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-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate?

The InChIKey is NGAKZLYQUVHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClN9O12S/c1-25(55-45(63)69-47(5,6)7)39(59)53-27(3)43(61)67-23-34(68-44(62)28(4)54-40(60)26(2)56-46(64)70-48(8,9)10)22-65-33-17-13-29(14-18-33)37-35(19-50)38(52)58-42(36(37)20-51)71-24-32-21-66-41(57-32)30-11-15-31(49)16-12-30/h11-18,21,25-28,34H,22-24H2,1-10H3,(H2,52,58)(H,53,59)(H,54,60)(H,55,63)(H,56,64).

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-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate?

[3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate has a molecular weight of 1018.55 g/mol, XLogP of 6.34, 19 rotatable bonds, 5 hydrogen bond donors, and 18 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-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyloxy]propyl] 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate is sourced from PubChem (CID 91133752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).