[(5R)-1,3-dioxepan-5-yl] 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

C30H39N3O7S — CID 46230662

About [(5R)-1,3-dioxepan-5-yl] 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

[(5R)-1,3-dioxepan-5-yl] 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 46230662) has the molecular formula C30H39N3O7S and a molecular weight of 585.72 g/mol. Its IUPAC name is [(5R)-1,3-dioxepan-5-yl] 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: [(5R)-1,3-dioxepan-5-yl] 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: 46230662
• Molecular Formula: C30H39N3O7S
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.25
• IUPAC Name: [(5R)-1,3-dioxepan-5-yl] 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: Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOCOC2)CSC1(C)C
• InChI: InChI=1S/C30H39N3O7S/c1-20-9-7-8-12-22(20)16-31-27(35)26-30(2,3)41-18-33(26)28(36)25(34)24(15-21-10-5-4-6-11-21)32-29(37)40-23-13-14-38-19-39-17-23/h4-12,23-26,34H,13-19H2,1-3H3,(H,31,35)(H,32,37)/t23-,24+,25+,26-/m1/s1
• InChIKey: ZIUJFUBOGSQITE-KEVKATSASA-N
• XLogP: 2.75
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(5R)-1,3-dioxepan-5-yl] 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 [(5R)-1,3-dioxepan-5-yl] 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 46230662) is [(5R)-1,3-dioxepan-5-yl] 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 [(5R)-1,3-dioxepan-5-yl] 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 [(5R)-1,3-dioxepan-5-yl] 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 Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOCOC2)CSC1(C)C.

What is the InChIKey of [(5R)-1,3-dioxepan-5-yl] 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 ZIUJFUBOGSQITE-KEVKATSASA-N. The full InChI is InChI=1S/C30H39N3O7S/c1-20-9-7-8-12-22(20)16-31-27(35)26-30(2,3)41-18-33(26)28(36)25(34)24(15-21-10-5-4-6-11-21)32-29(37)40-23-13-14-38-19-39-17-23/h4-12,23-26,34H,13-19H2,1-3H3,(H,31,35)(H,32,37)/t23-,24+,25+,26-/m1/s1.

What are the key properties of [(5R)-1,3-dioxepan-5-yl] 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?

[(5R)-1,3-dioxepan-5-yl] 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 585.72 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-1,3-dioxepan-5-yl] 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 46230662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).