[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C32H42N6O9S — CID 146443152

About [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 146443152) has the molecular formula C32H42N6O9S and a molecular weight of 686.79 g/mol. Its IUPAC name is [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 146443152
• Molecular Formula: C32H42N6O9S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.27
• IUPAC Name: [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2CC)CN1C(=O)C(NC(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H42N6O9S/c1-7-17-15-32(17,29(41)37-48(44,45)20-10-11-20)36-26(39)24-14-19(16-38(24)28(40)25(31(3,4)5)35-30(42)43)47-27-21(8-2)33-22-12-9-18(46-6)13-23(22)34-27/h7,9,12-13,17,19-20,24-25,35H,1,8,10-11,14-16H2,2-6H3,(H,36,39)(H,37,41)(H,42,43)/t17-,19-,24+,25?,32-/m1/s1
• InChIKey: MIFMEDCOVPKYDB-PEXABWGVSA-N
• XLogP: 1.90
• TPSA: 206.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 146443152) is [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2CC)CN1C(=O)C(NC(=O)O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is MIFMEDCOVPKYDB-PEXABWGVSA-N. The full InChI is InChI=1S/C32H42N6O9S/c1-7-17-15-32(17,29(41)37-48(44,45)20-10-11-20)36-26(39)24-14-19(16-38(24)28(40)25(31(3,4)5)35-30(42)43)47-27-21(8-2)33-22-12-9-18(46-6)13-23(22)34-27/h7,9,12-13,17,19-20,24-25,35H,1,8,10-11,14-16H2,2-6H3,(H,36,39)(H,37,41)(H,42,43)/t17-,19-,24+,25?,32-/m1/s1.

What are the key properties of [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 686.79 g/mol, XLogP of 1.90, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 146443152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).