2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate

C38H40ClN7O4S2 — CID 68763982

About 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate (PubChem CID 68763982) has the molecular formula C38H40ClN7O4S2 and a molecular weight of 758.37 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate
• PubChem CID: 68763982
• Molecular Formula: C38H40ClN7O4S2
• Molecular Weight: 758.37 g/mol
• Exact Mass: 757.23
• IUPAC Name: 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1
• InChI: InChI=1S/C38H40ClN7O4S2/c1-4-23(2)33(42)35(47)43-24(3)38(48)50-18-17-49-29-13-9-25(10-14-29)32-30(19-40)34(46-15-5-6-16-46)45-37(31(32)20-41)52-22-28-21-51-36(44-28)26-7-11-27(39)12-8-26/h7-14,21,23-24,33H,4-6,15-18,22,42H2,1-3H3,(H,43,47)/t23-,24-,33-/m0/s1
• InChIKey: JHJKSQXOZVRJKK-IKTKBOKFSA-N
• XLogP: 6.96
• TPSA: 167.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.37
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate?

The IUPAC name of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate (CID 68763982) is 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate.

What is the SMILES notation for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate?

The canonical SMILES for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate is CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1.

What is the InChIKey of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate?

The InChIKey is JHJKSQXOZVRJKK-IKTKBOKFSA-N. The full InChI is InChI=1S/C38H40ClN7O4S2/c1-4-23(2)33(42)35(47)43-24(3)38(48)50-18-17-49-29-13-9-25(10-14-29)32-30(19-40)34(46-15-5-6-16-46)45-37(31(32)20-41)52-22-28-21-51-36(44-28)26-7-11-27(39)12-8-26/h7-14,21,23-24,33H,4-6,15-18,22,42H2,1-3H3,(H,43,47)/t23-,24-,33-/m0/s1.

What are the key properties of 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate?

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate has a molecular weight of 758.37 g/mol, XLogP of 6.96, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 68763982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).