tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate

C40H50N6O11S — CID 58491701

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate (PubChem CID 58491701) has the molecular formula C40H50N6O11S and a molecular weight of 822.94 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate
• PubChem CID: 58491701
• Molecular Formula: C40H50N6O11S
• Molecular Weight: 822.94 g/mol
• Exact Mass: 822.33
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@H](CCC(=O)N1CC[C@H]2C[C@@H]1C(=O)O2)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H50N6O11S/c1-6-24-20-40(24,37(51)44-58(53,54)27-8-9-27)43-33(48)30-19-26(55-34-28-10-7-22(2)17-23(28)13-15-41-34)21-46(30)35(49)29(42-38(52)57-39(3,4)5)11-12-32(47)45-16-14-25-18-31(45)36(50)56-25/h6-7,10,13,15,17,24-27,29-31H,1,8-9,11-12,14,16,18-21H2,2-5H3,(H,42,52)(H,43,48)(H,44,51)/t24?,25-,26+,29-,30-,31+,40+/m0/s1
• InChIKey: UGENBNGFBXPNNN-XADHCGCESA-N
• XLogP: 2.15
• TPSA: 219.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.94
LogP ≤ 5	2.15
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 tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate (CID 58491701) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@H](CCC(=O)N1CC[C@H]2C[C@@H]1C(=O)O2)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate?

The InChIKey is UGENBNGFBXPNNN-XADHCGCESA-N. The full InChI is InChI=1S/C40H50N6O11S/c1-6-24-20-40(24,37(51)44-58(53,54)27-8-9-27)43-33(48)30-19-26(55-34-28-10-7-22(2)17-23(28)13-15-41-34)21-46(30)35(49)29(42-38(52)57-39(3,4)5)11-12-32(47)45-16-14-25-18-31(45)36(50)56-25/h6-7,10,13,15,17,24-27,29-31H,1,8-9,11-12,14,16,18-21H2,2-5H3,(H,42,52)(H,43,48)(H,44,51)/t24?,25-,26+,29-,30-,31+,40+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate has a molecular weight of 822.94 g/mol, XLogP of 2.15, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxo-5-[(1R,5S)-7-oxo-6-oxa-2-azabicyclo[3.2.1]octan-2-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 58491701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).