2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate

C33H34ClN7O3S2 — CID 59435635

About 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate (PubChem CID 59435635) has the molecular formula C33H34ClN7O3S2 and a molecular weight of 676.27 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate
• PubChem CID: 59435635
• Molecular Formula: C33H34ClN7O3S2
• Molecular Weight: 676.27 g/mol
• Exact Mass: 675.19
• IUPAC Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate
• SMILES: [C-]#[N+]c1c(NCCC)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CCCN)cc1
• InChI: InChI=1S/C33H34ClN7O3S2/c1-3-15-39-30-29(38-2)28(21-8-12-25(13-9-21)43-16-17-44-33(42)27(37)5-4-14-35)26(18-36)32(41-30)46-20-24-19-45-31(40-24)22-6-10-23(34)11-7-22/h6-13,19,27H,3-5,14-17,20,35,37H2,1H3,(H,39,41)/t27-/m0/s1
• InChIKey: MTATYMNRHOSPIS-MHZLTWQESA-N
• XLogP: 7.05
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.27
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate?

The IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate (CID 59435635) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate.

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

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

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

The InChIKey is MTATYMNRHOSPIS-MHZLTWQESA-N. The full InChI is InChI=1S/C33H34ClN7O3S2/c1-3-15-39-30-29(38-2)28(21-8-12-25(13-9-21)43-16-17-44-33(42)27(37)5-4-14-35)26(18-36)32(41-30)46-20-24-19-45-31(40-24)22-6-10-23(34)11-7-22/h6-13,19,27H,3-5,14-17,20,35,37H2,1H3,(H,39,41)/t27-/m0/s1.

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

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate has a molecular weight of 676.27 g/mol, XLogP of 7.05, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-cyano-5-isocyano-6-(propylamino)-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate is sourced from PubChem (CID 59435635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).