[3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane

C32H41N3O7S — CID 157247093

About [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane

[3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane (PubChem CID 157247093) has the molecular formula C32H41N3O7S and a molecular weight of 611.76 g/mol. Its IUPAC name is [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane.

Molecular Properties

• Compound Name: [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane
• PubChem CID: 157247093
• Molecular Formula: C32H41N3O7S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.27
• IUPAC Name: [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane
• SMILES: C.C=CCNC(=O)C1N(C(=O)[C@@H](OC(C)=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(OC(C)=O)c2C)CSC1(C)C
• InChI: InChI=1S/C31H37N3O7S.CH4/c1-7-16-32-29(38)27-31(5,6)42-18-34(27)30(39)26(41-21(4)36)24(17-22-12-9-8-10-13-22)33-28(37)23-14-11-15-25(19(23)2)40-20(3)35;/h7-15,24,26-27H,1,16-18H2,2-6H3,(H,32,38)(H,33,37);1H4/t24-,26-,27?;/m0./s1
• InChIKey: AVXGZLRZHAZKQO-AONLERSDSA-N
• XLogP: 3.81
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane?

The IUPAC name of [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane (CID 157247093) is [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane.

What is the SMILES notation for [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane?

The canonical SMILES for [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane is C.C=CCNC(=O)C1N(C(=O)[C@@H](OC(C)=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(OC(C)=O)c2C)CSC1(C)C.

What is the InChIKey of [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane?

The InChIKey is AVXGZLRZHAZKQO-AONLERSDSA-N. The full InChI is InChI=1S/C31H37N3O7S.CH4/c1-7-16-32-29(38)27-31(5,6)42-18-34(27)30(39)26(41-21(4)36)24(17-22-12-9-8-10-13-22)33-28(37)23-14-11-15-25(19(23)2)40-20(3)35;/h7-15,24,26-27H,1,16-18H2,2-6H3,(H,32,38)(H,33,37);1H4/t24-,26-,27?;/m0./s1.

What are the key properties of [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane?

[3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane has a molecular weight of 611.76 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S,3S)-3-acetyloxy-4-[5,5-dimethyl-4-(prop-2-enylcarbamoyl)-1,3-thiazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate;methane is sourced from PubChem (CID 157247093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).