4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate

C33H37BrN2O7S — CID 102440090

About 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate (PubChem CID 102440090) has the molecular formula C33H37BrN2O7S and a molecular weight of 685.64 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate
• PubChem CID: 102440090
• Molecular Formula: C33H37BrN2O7S
• Molecular Weight: 685.64 g/mol
• Exact Mass: 684.15
• IUPAC Name: 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate
• SMILES: COC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)[C@@H](c2ccc(Br)cc2)N1C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C33H37BrN2O7S/c1-21-11-17-25(18-12-21)44(40,41)35-27(19-22-9-7-6-8-10-22)30(37)36-28(32(39)42-5)20-26(31(38)43-33(2,3)4)29(36)23-13-15-24(34)16-14-23/h6-18,26-29,35H,19-20H2,1-5H3/t26-,27+,28-,29-/m1/s1
• InChIKey: GXQLLXLETHTEKM-VJLHXPKFSA-N
• XLogP: 5.12
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate?

The IUPAC name of 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate (CID 102440090) is 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate.

What is the SMILES notation for 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate?

The canonical SMILES for 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)[C@@H](c2ccc(Br)cc2)N1C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate?

The InChIKey is GXQLLXLETHTEKM-VJLHXPKFSA-N. The full InChI is InChI=1S/C33H37BrN2O7S/c1-21-11-17-25(18-12-21)44(40,41)35-27(19-22-9-7-6-8-10-22)30(37)36-28(32(39)42-5)20-26(31(38)43-33(2,3)4)29(36)23-13-15-24(34)16-14-23/h6-18,26-29,35H,19-20H2,1-5H3/t26-,27+,28-,29-/m1/s1.

What are the key properties of 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate?

4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate has a molecular weight of 685.64 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 2-O-methyl (2R,4R,5S)-5-(4-bromophenyl)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 102440090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).