(3-phenoxyphenyl)methyl 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

C38H41N3O6S — CID 58682478

About (3-phenoxyphenyl)methyl 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-phenoxyphenyl)methyl 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 58682478) has the molecular formula C38H41N3O6S and a molecular weight of 667.83 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 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-phenoxyphenyl)methyl 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: 58682478
• Molecular Formula: C38H41N3O6S
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.27
• IUPAC Name: (3-phenoxyphenyl)methyl 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)OCc2cccc(Oc3ccccc3)c2)CSC1(C)C
• InChI: InChI=1S/C38H41N3O6S/c1-26-13-10-11-17-29(26)23-39-35(43)34-38(2,3)48-25-41(34)36(44)33(42)32(22-27-14-6-4-7-15-27)40-37(45)46-24-28-16-12-20-31(21-28)47-30-18-8-5-9-19-30/h4-21,32-34,42H,22-25H2,1-3H3,(H,39,43)(H,40,45)/t32-,33-,34+/m0/s1
• InChIKey: KBCDTZWPUSHFHV-DHWXLLNHSA-N
• XLogP: 5.98
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 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-phenoxyphenyl)methyl 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 58682478) is (3-phenoxyphenyl)methyl 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-phenoxyphenyl)methyl 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-phenoxyphenyl)methyl 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)OCc2cccc(Oc3ccccc3)c2)CSC1(C)C.

What is the InChIKey of (3-phenoxyphenyl)methyl 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 KBCDTZWPUSHFHV-DHWXLLNHSA-N. The full InChI is InChI=1S/C38H41N3O6S/c1-26-13-10-11-17-29(26)23-39-35(43)34-38(2,3)48-25-41(34)36(44)33(42)32(22-27-14-6-4-7-15-27)40-37(45)46-24-28-16-12-20-31(21-28)47-30-18-8-5-9-19-30/h4-21,32-34,42H,22-25H2,1-3H3,(H,39,43)(H,40,45)/t32-,33-,34+/m0/s1.

What are the key properties of (3-phenoxyphenyl)methyl 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-phenoxyphenyl)methyl 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 667.83 g/mol, XLogP of 5.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-phenoxyphenyl)methyl 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 58682478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).