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

C33H33ClN8O4S2 — CID 58528251

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

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]acetate (PubChem CID 58528251) has the molecular formula C33H33ClN8O4S2 and a molecular weight of 705.27 g/mol. Its IUPAC name is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]acetate.

Molecular Properties

• Compound Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]acetate
• PubChem CID: 58528251
• Molecular Formula: C33H33ClN8O4S2
• Molecular Weight: 705.27 g/mol
• Exact Mass: 704.18
• IUPAC Name: 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]acetate
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)CNC(=O)[C@@H](N)CCCCN)cc1
• InChI: InChI=1S/C33H33ClN8O4S2/c1-39-29-28(20-7-11-24(12-8-20)45-14-15-46-27(43)17-40-31(44)26(37)4-2-3-13-35)25(16-36)33(42-30(29)38)48-19-23-18-47-32(41-23)21-5-9-22(34)10-6-21/h5-12,18,26H,2-4,13-15,17,19,35,37H2,(H2,38,42)(H,40,44)/t26-/m0/s1
• InChIKey: SKWMXPVSBLCWHH-SANMLTNESA-N
• XLogP: 5.32
• TPSA: 196.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.27
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
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 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]acetate?

The IUPAC name of 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]acetate (CID 58528251) is 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]acetate.

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

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

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

The InChIKey is SKWMXPVSBLCWHH-SANMLTNESA-N. The full InChI is InChI=1S/C33H33ClN8O4S2/c1-39-29-28(20-7-11-24(12-8-20)45-14-15-46-27(43)17-40-31(44)26(37)4-2-3-13-35)25(16-36)33(42-30(29)38)48-19-23-18-47-32(41-23)21-5-9-22(34)10-6-21/h5-12,18,26H,2-4,13-15,17,19,35,37H2,(H2,38,42)(H,40,44)/t26-/m0/s1.

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

2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]acetate has a molecular weight of 705.27 g/mol, XLogP of 5.32, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl 2-[[(2S)-2,6-diaminohexanoyl]amino]acetate is sourced from PubChem (CID 58528251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).