(2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid

C33H36ClN3O4S — CID 160504319

About (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid

(2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid (PubChem CID 160504319) has the molecular formula C33H36ClN3O4S and a molecular weight of 606.19 g/mol. Its IUPAC name is (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid
• PubChem CID: 160504319
• Molecular Formula: C33H36ClN3O4S
• Molecular Weight: 606.19 g/mol
• Exact Mass: 605.21
• IUPAC Name: (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid
• SMILES: CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)CC[C@H](N)C(=O)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
• InChI: InChI=1S/C33H36ClN3O4S/c1-5-20-8-7-9-21(6-2)30(20)37-28(16-19(3)4)24(29(38)15-14-26(35)33(40)41)17-25(32(37)39)31-36-27(18-42-31)22-10-12-23(34)13-11-22/h7-13,17-19,26H,5-6,14-16,35H2,1-4H3,(H,40,41)/t26-/m0/s1
• InChIKey: QSEOYGNBLMZUKO-SANMLTNESA-N
• XLogP: 6.98
• TPSA: 115.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.19
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid (CID 160504319) is (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid is CCc1cccc(CC)c1-n1c(CC(C)C)c(C(=O)CC[C@H](N)C(=O)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.

What is the InChIKey of (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid?

The InChIKey is QSEOYGNBLMZUKO-SANMLTNESA-N. The full InChI is InChI=1S/C33H36ClN3O4S/c1-5-20-8-7-9-21(6-2)30(20)37-28(16-19(3)4)24(29(38)15-14-26(35)33(40)41)17-25(32(37)39)31-36-27(18-42-31)22-10-12-23(34)13-11-22/h7-13,17-19,26H,5-6,14-16,35H2,1-4H3,(H,40,41)/t26-/m0/s1.

What are the key properties of (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid?

(2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid has a molecular weight of 606.19 g/mol, XLogP of 6.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-(2-methylpropyl)-6-oxo-3-pyridinyl]-5-oxopentanoic acid is sourced from PubChem (CID 160504319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).