tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate

C36H42N4O6S — CID 147386101

About tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate (PubChem CID 147386101) has the molecular formula C36H42N4O6S and a molecular weight of 658.82 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate
• PubChem CID: 147386101
• Molecular Formula: C36H42N4O6S
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.28
• IUPAC Name: tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate
• SMILES: Cc1csc(CN(C)C(=O)c2cc(C(=O)C[C@@H](Cc3ccccc3)[C@H](O)[C@H]3CCCN3C(=O)OC(C)(C)C)cc(-c3ncco3)c2)n1
• InChI: InChI=1S/C36H42N4O6S/c1-23-22-47-31(38-23)21-39(5)34(43)28-18-25(17-27(19-28)33-37-13-15-45-33)30(41)20-26(16-24-10-7-6-8-11-24)32(42)29-12-9-14-40(29)35(44)46-36(2,3)4/h6-8,10-11,13,15,17-19,22,26,29,32,42H,9,12,14,16,20-21H2,1-5H3/t26-,29-,32+/m1/s1
• InChIKey: DLXWRIRLEKQFJX-LIUITUQLSA-N
• XLogP: 6.57
• TPSA: 126.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate (CID 147386101) is tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate is Cc1csc(CN(C)C(=O)c2cc(C(=O)C[C@@H](Cc3ccccc3)[C@H](O)[C@H]3CCCN3C(=O)OC(C)(C)C)cc(-c3ncco3)c2)n1.

What is the InChIKey of tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate?

The InChIKey is DLXWRIRLEKQFJX-LIUITUQLSA-N. The full InChI is InChI=1S/C36H42N4O6S/c1-23-22-47-31(38-23)21-39(5)34(43)28-18-25(17-27(19-28)33-37-13-15-45-33)30(41)20-26(16-24-10-7-6-8-11-24)32(42)29-12-9-14-40(29)35(44)46-36(2,3)4/h6-8,10-11,13,15,17-19,22,26,29,32,42H,9,12,14,16,20-21H2,1-5H3/t26-,29-,32+/m1/s1.

What are the key properties of tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate has a molecular weight of 658.82 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[(1S,2R)-2-benzyl-1-hydroxy-4-[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]-5-(1,3-oxazol-2-yl)phenyl]-4-oxobutyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 147386101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).