tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate

C40H49N5O9S — CID 58683462

About tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate (PubChem CID 58683462) has the molecular formula C40H49N5O9S and a molecular weight of 775.93 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 58683462
• Molecular Formula: C40H49N5O9S
• Molecular Weight: 775.93 g/mol
• Exact Mass: 775.33
• IUPAC Name: tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)cc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCC)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H49N5O9S/c1-7-27-22-40(27,37(48)44-55(50,51)29-18-19-29)43-34(46)32-21-28(23-45(32)36(47)33(24(3)52-8-2)42-38(49)54-39(4,5)6)53-35-30-17-13-12-16-26(30)20-31(41-35)25-14-10-9-11-15-25/h7,9-17,20,24,27-29,32-33H,1,8,18-19,21-23H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t24-,27+,28+,32-,33-,40+/m0/s1
• InChIKey: JFRXTQZVMGYUEY-ISVIFIDYSA-N
• XLogP: 4.24
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.93
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
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 tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate (CID 58683462) is tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccc3)cc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCC)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is JFRXTQZVMGYUEY-ISVIFIDYSA-N. The full InChI is InChI=1S/C40H49N5O9S/c1-7-27-22-40(27,37(48)44-55(50,51)29-18-19-29)43-34(46)32-21-28(23-45(32)36(47)33(24(3)52-8-2)42-38(49)54-39(4,5)6)53-35-30-17-13-12-16-26(30)20-31(41-35)25-14-10-9-11-15-25/h7,9-17,20,24,27-29,32-33H,1,8,18-19,21-23H2,2-6H3,(H,42,49)(H,43,46)(H,44,48)/t24-,27+,28+,32-,33-,40+/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 775.93 g/mol, XLogP of 4.24, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-ethoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58683462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).