3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C30H41N3O5S2 — CID 71209654

About 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 71209654) has the molecular formula C30H41N3O5S2 and a molecular weight of 587.81 g/mol. Its IUPAC name is 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 71209654
• Molecular Formula: C30H41N3O5S2
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.25
• IUPAC Name: 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: CCSCCCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
• InChI: InChI=1S/C30H41N3O5S2/c1-5-39-17-11-16-38-29(37)32-24(18-22-13-7-6-8-14-22)25(34)28(36)33-20-40-30(3,4)26(33)27(35)31-19-23-15-10-9-12-21(23)2/h6-10,12-15,24-26,34H,5,11,16-20H2,1-4H3,(H,31,35)(H,32,37)/t24-,25-,26+/m0/s1
• InChIKey: GJUTXXTYLQNFKE-KKUQBAQOSA-N
• XLogP: 4.13
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 71209654) is 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is CCSCCCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C.

What is the InChIKey of 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

The InChIKey is GJUTXXTYLQNFKE-KKUQBAQOSA-N. The full InChI is InChI=1S/C30H41N3O5S2/c1-5-39-17-11-16-38-29(37)32-24(18-22-13-7-6-8-14-22)25(34)28(36)33-20-40-30(3,4)26(33)27(35)31-19-23-15-10-9-12-21(23)2/h6-10,12-15,24-26,34H,5,11,16-20H2,1-4H3,(H,31,35)(H,32,37)/t24-,25-,26+/m0/s1.

What are the key properties of 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?

3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 587.81 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethylsulfanylpropyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 71209654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).