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

C34H33ClN6O5S2 — CID 90097299

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

5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate (PubChem CID 90097299) 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]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate.

Molecular Properties

• Compound Name: 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate
• PubChem CID: 90097299
• 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]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate
• SMILES: CC(C)(C)OC(=O)[C@H](N)CCC(=O)OCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1
• InChI: InChI=1S/C34H33ClN6O5S2/c1-34(2,3)46-33(43)27(38)12-13-28(42)45-15-14-44-24-10-6-20(7-11-24)29-25(16-36)30(39)41-32(26(29)17-37)48-19-23-18-47-31(40-23)21-4-8-22(35)9-5-21/h4-11,18,27H,12-15,19,38H2,1-3H3,(H2,39,41)/t27-/m1/s1
• InChIKey: NFTHVARYAXRLKU-HHHXNRCGSA-N
• XLogP: 6.51
• TPSA: 187.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.26
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate?

The IUPAC name of 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate (CID 90097299) is 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate.

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

The canonical SMILES for 5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate is CC(C)(C)OC(=O)[C@H](N)CCC(=O)OCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.

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

The InChIKey is NFTHVARYAXRLKU-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H33ClN6O5S2/c1-34(2,3)46-33(43)27(38)12-13-28(42)45-15-14-44-24-10-6-20(7-11-24)29-25(16-36)30(39)41-32(26(29)17-37)48-19-23-18-47-31(40-23)21-4-8-22(35)9-5-21/h4-11,18,27H,12-15,19,38H2,1-3H3,(H2,39,41)/t27-/m1/s1.

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

5-O-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate has a molecular weight of 705.26 g/mol, XLogP of 6.51, 13 rotatable bonds, 2 hydrogen bond donors, and 13 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]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl] 1-O-tert-butyl (2R)-2-aminopentanedioate is sourced from PubChem (CID 90097299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).