tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate

C33H39FN2O6S — CID 58126689

About tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 58126689) has the molecular formula C33H39FN2O6S and a molecular weight of 610.75 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58126689
• Molecular Formula: C33H39FN2O6S
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.25
• IUPAC Name: tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
• SMILES: C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C33H39FN2O6S/c1-22(21-43(40,41)28-17-12-25(34)13-18-28)31(38)35-26-14-10-23(11-15-26)20-27-16-19-29(30(37)24-8-6-5-7-9-24)36(27)32(39)42-33(2,3)4/h5-15,17-18,22,27,29-30,37H,16,19-21H2,1-4H3,(H,35,38)/t22-,27+,29-,30-/m1/s1
• InChIKey: XRGOURXDJDXMCL-QGCHDHABSA-N
• XLogP: 5.92
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate (CID 58126689) is tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate is C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?

The InChIKey is XRGOURXDJDXMCL-QGCHDHABSA-N. The full InChI is InChI=1S/C33H39FN2O6S/c1-22(21-43(40,41)28-17-12-25(34)13-18-28)31(38)35-26-14-10-23(11-15-26)20-27-16-19-29(30(37)24-8-6-5-7-9-24)36(27)32(39)42-33(2,3)4/h5-15,17-18,22,27,29-30,37H,16,19-21H2,1-4H3,(H,35,38)/t22-,27+,29-,30-/m1/s1.

What are the key properties of tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 610.75 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-2-[[4-[[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58126689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).