methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C30H40BrN3O8S — CID 58558734

About methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 58558734) has the molecular formula C30H40BrN3O8S and a molecular weight of 682.63 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 58558734
• Molecular Formula: C30H40BrN3O8S
• Molecular Weight: 682.63 g/mol
• Exact Mass: 681.17
• IUPAC Name: methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H](COc2ccnc(Br)c2)CN1C(=O)[C@@H](CC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C30H40BrN3O8S/c1-6-19-14-30(19,28(38)33-43(39,40)21-7-8-21)15-24(35)23-11-18(17-42-20-9-10-32-25(31)12-20)16-34(23)27(37)22(29(2,3)4)13-26(36)41-5/h6,9-10,12,18-19,21-23H,1,7-8,11,13-17H2,2-5H3,(H,33,38)/t18-,19?,22-,23+,30-/m1/s1
• InChIKey: DQRQYPNQWVCLCC-DZTPYFDKSA-N
• XLogP: 3.43
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 58558734) is methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=CC1C[C@]1(CC(=O)[C@@H]1C[C@@H](COc2ccnc(Br)c2)CN1C(=O)[C@@H](CC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is DQRQYPNQWVCLCC-DZTPYFDKSA-N. The full InChI is InChI=1S/C30H40BrN3O8S/c1-6-19-14-30(19,28(38)33-43(39,40)21-7-8-21)15-24(35)23-11-18(17-42-20-9-10-32-25(31)12-20)16-34(23)27(37)22(29(2,3)4)13-26(36)41-5/h6,9-10,12,18-19,21-23H,1,7-8,11,13-17H2,2-5H3,(H,33,38)/t18-,19?,22-,23+,30-/m1/s1.

What are the key properties of methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 682.63 g/mol, XLogP of 3.43, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 58558734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).