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

C35H38ClN3O5S — CID 161279355

About (2S)-2-acetamido-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-acetamido-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 161279355) has the molecular formula C35H38ClN3O5S and a molecular weight of 648.23 g/mol. Its IUPAC name is (2S)-2-acetamido-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-acetamido-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: 161279355
• Molecular Formula: C35H38ClN3O5S
• Molecular Weight: 648.23 g/mol
• Exact Mass: 647.22
• IUPAC Name: (2S)-2-acetamido-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](NC(C)=O)C(=O)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
• InChI: InChI=1S/C35H38ClN3O5S/c1-6-22-9-8-10-23(7-2)32(22)39-30(17-20(3)4)26(31(41)16-15-28(35(43)44)37-21(5)40)18-27(34(39)42)33-38-29(19-45-33)24-11-13-25(36)14-12-24/h8-14,18-20,28H,6-7,15-17H2,1-5H3,(H,37,40)(H,43,44)/t28-/m0/s1
• InChIKey: VEWHOAXVRBNPFJ-NDEPHWFRSA-N
• XLogP: 7.16
• TPSA: 118.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.23
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-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-acetamido-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 161279355) is (2S)-2-acetamido-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-acetamido-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-acetamido-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](NC(C)=O)C(=O)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.

What is the InChIKey of (2S)-2-acetamido-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 VEWHOAXVRBNPFJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H38ClN3O5S/c1-6-22-9-8-10-23(7-2)32(22)39-30(17-20(3)4)26(31(41)16-15-28(35(43)44)37-21(5)40)18-27(34(39)42)33-38-29(19-45-33)24-11-13-25(36)14-12-24/h8-14,18-20,28H,6-7,15-17H2,1-5H3,(H,37,40)(H,43,44)/t28-/m0/s1.

What are the key properties of (2S)-2-acetamido-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-acetamido-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 648.23 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-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 161279355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).