5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate

C34H33ClN6O5S2 — CID 58528227

About 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate

5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate (PubChem CID 58528227) has the molecular formula C34H33ClN6O5S2 and a molecular weight of 705.26 g/mol. Its IUPAC name is 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate.

Molecular Properties

• Compound Name: 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate
• PubChem CID: 58528227
• Molecular Formula: C34H33ClN6O5S2
• Molecular Weight: 705.26 g/mol
• Exact Mass: 704.16
• IUPAC Name: 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)CC[C@H](N)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H33ClN6O5S2/c1-34(2,3)46-33(43)26(37)13-14-27(42)45-16-15-44-24-11-7-20(8-12-24)28-25(17-36)32(41-30(38)29(28)39-4)48-19-23-18-47-31(40-23)21-5-9-22(35)10-6-21/h5-12,18,26H,13-16,19,37H2,1-3H3,(H2,38,41)/t26-/m0/s1
• InChIKey: XCLUSFZAXLORCT-SANMLTNESA-N
• XLogP: 7.19
• TPSA: 167.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.26
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate?

The IUPAC name of 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate (CID 58528227) is 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate.

What is the SMILES notation for 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate?

The canonical SMILES for 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate is [C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)CC[C@H](N)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate?

The InChIKey is XCLUSFZAXLORCT-SANMLTNESA-N. The full InChI is InChI=1S/C34H33ClN6O5S2/c1-34(2,3)46-33(43)26(37)13-14-27(42)45-16-15-44-24-11-7-20(8-12-24)28-25(17-36)32(41-30(38)29(28)39-4)48-19-23-18-47-31(40-23)21-5-9-22(35)10-6-21/h5-12,18,26H,13-16,19,37H2,1-3H3,(H2,38,41)/t26-/m0/s1.

What are the key properties of 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate?

5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate has a molecular weight of 705.26 g/mol, XLogP of 7.19, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 58528227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).