(4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H43N5O8S — CID 58593827

About (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58593827) has the molecular formula C37H43N5O8S and a molecular weight of 717.85 g/mol. Its IUPAC name is (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58593827
• Molecular Formula: C37H43N5O8S
• Molecular Weight: 717.85 g/mol
• Exact Mass: 717.28
• IUPAC Name: (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)Oc1ccc(C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H43N5O8S/c1-6-24-20-37(24,34(45)41-51(47,48)27-15-16-27)40-31(43)29-19-26(49-32-28-10-8-7-9-23(28)17-18-38-32)21-42(29)33(44)30(36(3,4)5)39-35(46)50-25-13-11-22(2)12-14-25/h6-14,17-18,24,26-27,29-30H,1,15-16,19-21H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)/t24-,26-,29+,30-,37-/m1/s1
• InChIKey: MVUVEYNALNNPNF-JKLXKMQHSA-N
• XLogP: 3.76
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58593827) is (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)Oc1ccc(C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MVUVEYNALNNPNF-JKLXKMQHSA-N. The full InChI is InChI=1S/C37H43N5O8S/c1-6-24-20-37(24,34(45)41-51(47,48)27-15-16-27)40-31(43)29-19-26(49-32-28-10-8-7-9-23(28)17-18-38-32)21-42(29)33(44)30(36(3,4)5)39-35(46)50-25-13-11-22(2)12-14-25/h6-14,17-18,24,26-27,29-30H,1,15-16,19-21H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)/t24-,26-,29+,30-,37-/m1/s1.

What are the key properties of (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

(4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 717.85 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58593827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).