tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate

C37H45N5O9S — CID 129082472

About tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate (PubChem CID 129082472) has the molecular formula C37H45N5O9S and a molecular weight of 735.86 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate
• PubChem CID: 129082472
• Molecular Formula: C37H45N5O9S
• Molecular Weight: 735.86 g/mol
• Exact Mass: 735.29
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H45N5O9S/c1-6-24-20-37(24,34(45)41-52(47,48)27-13-14-27)40-31(43)29-19-26(50-32-28-15-12-25(49-5)18-23(28)16-17-38-32)21-42(29)33(44)30(22-10-8-7-9-11-22)39-35(46)51-36(2,3)4/h6-12,15-18,24,26-27,29-30,33,44H,1,13-14,19-21H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)/t24-,26-,29+,30+,33?,37-/m1/s1
• InChIKey: NELHSXUSWQHREP-ARZWFZCCSA-N
• XLogP: 3.32
• TPSA: 185.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.86
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate (CID 129082472) is tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate?

The InChIKey is NELHSXUSWQHREP-ARZWFZCCSA-N. The full InChI is InChI=1S/C37H45N5O9S/c1-6-24-20-37(24,34(45)41-52(47,48)27-13-14-27)40-31(43)29-19-26(50-32-28-15-12-25(49-5)18-23(28)16-17-38-32)21-42(29)33(44)30(22-10-8-7-9-11-22)39-35(46)51-36(2,3)4/h6-12,15-18,24,26-27,29-30,33,44H,1,13-14,19-21H2,2-5H3,(H,39,46)(H,40,43)(H,41,45)/t24-,26-,29+,30+,33?,37-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate has a molecular weight of 735.86 g/mol, XLogP of 3.32, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-hydroxy-1-phenylethyl]carbamate is sourced from PubChem (CID 129082472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).