N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

C33H40N4O4S — CID 67551819

About N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide

N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (PubChem CID 67551819) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
• PubChem CID: 67551819
• Molecular Formula: C33H40N4O4S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.28
• IUPAC Name: N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
• SMILES: CC(=O)N[C@](Cc1ccccc1)(C(=O)C1=NCC(C)(C)S1)N1C(=O)[C@@H](C(C)C)N(C(=O)C(C)C)C=C1c1ccccc1
• InChI: InChI=1S/C33H40N4O4S/c1-21(2)27-31(41)37(26(25-16-12-9-13-17-25)19-36(27)30(40)22(3)4)33(35-23(5)38,18-24-14-10-8-11-15-24)28(39)29-34-20-32(6,7)42-29/h8-17,19,21-22,27H,18,20H2,1-7H3,(H,35,38)/t27-,33+/m1/s1
• InChIKey: PVHLAVLHQCFFOZ-SYBRLPANSA-N
• XLogP: 4.90
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide (CID 67551819) is N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is CC(=O)N[C@](Cc1ccccc1)(C(=O)C1=NCC(C)(C)S1)N1C(=O)[C@@H](C(C)C)N(C(=O)C(C)C)C=C1c1ccccc1.

What is the InChIKey of N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?

The InChIKey is PVHLAVLHQCFFOZ-SYBRLPANSA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-21(2)27-31(41)37(26(25-16-12-9-13-17-25)19-36(27)30(40)22(3)4)33(35-23(5)38,18-24-14-10-8-11-15-24)28(39)29-34-20-32(6,7)42-29/h8-17,19,21-22,27H,18,20H2,1-7H3,(H,35,38)/t27-,33+/m1/s1.

What are the key properties of N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide?

N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide has a molecular weight of 588.77 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-oxo-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 67551819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).