2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

C30H40N2O6S2 — CID 90950046

About 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 90950046) has the molecular formula C30H40N2O6S2 and a molecular weight of 588.79 g/mol. Its IUPAC name is 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 90950046
• Molecular Formula: C30H40N2O6S2
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.23
• IUPAC Name: 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
• SMILES: CCC(C)(CC)C(=O)OCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2C=C[C@@H](O)Cc2cccc(C)c2)n1
• InChI: InChI=1S/C30H40N2O6S2/c1-5-30(4,6-2)28(36)38-16-15-37-27(35)25-20-40-29(31-25)39-17-14-32-23(11-13-26(32)34)10-12-24(33)19-22-9-7-8-21(3)18-22/h7-10,12,18,20,23-24,33H,5-6,11,13-17,19H2,1-4H3/t23-,24+/m0/s1
• InChIKey: FLXZWGRTZROCSL-BJKOFHAPSA-N
• XLogP: 5.22
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 90950046) is 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCC(C)(CC)C(=O)OCCOC(=O)c1csc(SCCN2C(=O)CC[C@@H]2C=C[C@@H](O)Cc2cccc(C)c2)n1.

What is the InChIKey of 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?

The InChIKey is FLXZWGRTZROCSL-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H40N2O6S2/c1-5-30(4,6-2)28(36)38-16-15-37-27(35)25-20-40-29(31-25)39-17-14-32-23(11-13-26(32)34)10-12-24(33)19-22-9-7-8-21(3)18-22/h7-10,12,18,20,23-24,33H,5-6,11,13-17,19H2,1-4H3/t23-,24+/m0/s1.

What are the key properties of 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?

2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 588.79 g/mol, XLogP of 5.22, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90950046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).