[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate

C32H43BrN4O10S2 — CID 59781460

About [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate

[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate (PubChem CID 59781460) has the molecular formula C32H43BrN4O10S2 and a molecular weight of 787.75 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate
• PubChem CID: 59781460
• Molecular Formula: C32H43BrN4O10S2
• Molecular Weight: 787.75 g/mol
• Exact Mass: 786.16
• IUPAC Name: [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H43BrN4O10S2/c1-5-19-17-32(19,29(40)36-48(42,43)23-14-15-23)35-27(38)25-16-22(47-49(44,45)24-12-10-20(33)11-13-24)18-37(25)28(39)26(31(2,3)4)34-30(41)46-21-8-6-7-9-21/h5,10-13,19,21-23,25-26H,1,6-9,14-18H2,2-4H3,(H,34,41)(H,35,38)(H,36,40)/t19?,22-,25+,26-,32-/m1/s1
• InChIKey: BPTLGDNHPIEENG-AQYCGYJUSA-N
• XLogP: 2.88
• TPSA: 194.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.75
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate (CID 59781460) is [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate?

The InChIKey is BPTLGDNHPIEENG-AQYCGYJUSA-N. The full InChI is InChI=1S/C32H43BrN4O10S2/c1-5-19-17-32(19,29(40)36-48(42,43)23-14-15-23)35-27(38)25-16-22(47-49(44,45)24-12-10-20(33)11-13-24)18-37(25)28(39)26(31(2,3)4)34-30(41)46-21-8-6-7-9-21/h5,10-13,19,21-23,25-26H,1,6-9,14-18H2,2-4H3,(H,34,41)(H,35,38)(H,36,40)/t19?,22-,25+,26-,32-/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate?

[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate has a molecular weight of 787.75 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate is sourced from PubChem (CID 59781460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).