(1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H51N5O11S — CID 89165059

About (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 89165059) has the molecular formula C37H51N5O11S and a molecular weight of 773.91 g/mol. Its IUPAC name is (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89165059
• Molecular Formula: C37H51N5O11S
• Molecular Weight: 773.91 g/mol
• Exact Mass: 773.33
• IUPAC Name: (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)C1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)COC)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1
• InChI: InChI=1S/C37H51N5O11S/c1-10-23-19-37(23,32(45)41-54(47,48)53-36(7)14-15-36)40-29(43)27-18-25(51-30-26-12-11-24(50-9)17-22(26)13-16-38-30)20-42(27)31(44)28(34(2,3)4)39-33(46)52-35(5,6)21-49-8/h10-13,16-17,23,25,27-28H,1,14-15,18-21H2,2-9H3,(H,39,46)(H,40,43)(H,41,45)/t23?,25-,27?,28?,37-/m1/s1
• InChIKey: IBYIEYKQYFWQIH-BMOQLCDFSA-N
• XLogP: 3.15
• TPSA: 200.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.91
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 89165059) is (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)C1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)COC)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.

What is the InChIKey of (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IBYIEYKQYFWQIH-BMOQLCDFSA-N. The full InChI is InChI=1S/C37H51N5O11S/c1-10-23-19-37(23,32(45)41-54(47,48)53-36(7)14-15-36)40-29(43)27-18-25(51-30-26-12-11-24(50-9)17-22(26)13-16-38-30)20-42(27)31(44)28(34(2,3)4)39-33(46)52-35(5,6)21-49-8/h10-13,16-17,23,25,27-28H,1,14-15,18-21H2,2-9H3,(H,39,46)(H,40,43)(H,41,45)/t23?,25-,27?,28?,37-/m1/s1.

What are the key properties of (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

(1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 773.91 g/mol, XLogP of 3.15, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methoxy-2-methylpropan-2-yl) N-[1-[(4R)-2-[[(1R)-2-ethenyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89165059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).