(2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid

C34H35ClN8O4S2 — CID 141232454

About (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid (PubChem CID 141232454) has the molecular formula C34H35ClN8O4S2 and a molecular weight of 720.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid
• PubChem CID: 141232454
• Molecular Formula: C34H35ClN8O4S2
• Molecular Weight: 720.30 g/mol
• Exact Mass: 719.20
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid
• SMILES: [2H]N(CCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C34H35ClN8O4S2/c1-20(34(45)46)41-31(44)28(4-2-3-13-36)40-14-15-47-25-11-7-21(8-12-25)29-26(16-37)30(39)43-33(27(29)17-38)49-19-24-18-48-32(42-24)22-5-9-23(35)10-6-22/h5-12,18,20,28,40H,2-4,13-15,19,36H2,1H3,(H2,39,43)(H,41,44)(H,45,46)/t20-,28-/m0/s1/i/hD
• InChIKey: AWFDHUZSSVHONH-RZLMBKPUSA-N
• XLogP: 5.20
• TPSA: 213.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.30
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
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 (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid (CID 141232454) is (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid is [2H]N(CCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O.

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

The InChIKey is AWFDHUZSSVHONH-RZLMBKPUSA-N. The full InChI is InChI=1S/C34H35ClN8O4S2/c1-20(34(45)46)41-31(44)28(4-2-3-13-36)40-14-15-47-25-11-7-21(8-12-25)29-26(16-37)30(39)43-33(27(29)17-38)49-19-24-18-48-32(42-24)22-5-9-23(35)10-6-22/h5-12,18,20,28,40H,2-4,13-15,19,36H2,1H3,(H2,39,43)(H,41,44)(H,45,46)/t20-,28-/m0/s1/i/hD.

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

(2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid has a molecular weight of 720.30 g/mol, XLogP of 5.20, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl-deuterioamino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 141232454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).