(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid

C34H27ClN6O3S2 — CID 68744622

About (2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid

(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid (PubChem CID 68744622) has the molecular formula C34H27ClN6O3S2 and a molecular weight of 667.22 g/mol. Its IUPAC name is (2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid
• PubChem CID: 68744622
• Molecular Formula: C34H27ClN6O3S2
• Molecular Weight: 667.22 g/mol
• Exact Mass: 666.13
• IUPAC Name: (2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid
• SMILES: N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCN[C@@H](Cc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C34H27ClN6O3S2/c35-24-10-6-23(7-11-24)32-40-25(19-45-32)20-46-33-28(18-37)30(27(17-36)31(38)41-33)22-8-12-26(13-9-22)44-15-14-39-29(34(42)43)16-21-4-2-1-3-5-21/h1-13,19,29,39H,14-16,20H2,(H2,38,41)(H,42,43)/t29-/m0/s1
• InChIKey: KWMOBWJXTNQEFS-LJAQVGFWSA-N
• XLogP: 6.81
• TPSA: 157.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.22
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid (CID 68744622) is (2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid is N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCN[C@@H](Cc2ccccc2)C(=O)O)cc1.

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

The InChIKey is KWMOBWJXTNQEFS-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H27ClN6O3S2/c35-24-10-6-23(7-11-24)32-40-25(19-45-32)20-46-33-28(18-37)30(27(17-36)31(38)41-33)22-8-12-26(13-9-22)44-15-14-39-29(34(42)43)16-21-4-2-1-3-5-21/h1-13,19,29,39H,14-16,20H2,(H2,38,41)(H,42,43)/t29-/m0/s1.

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

(2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid has a molecular weight of 667.22 g/mol, XLogP of 6.81, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 68744622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).