tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate

C40H51N5O10S — CID 123785968

About tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate

tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate (PubChem CID 123785968) has the molecular formula C40H51N5O10S and a molecular weight of 793.94 g/mol. Its IUPAC name is tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate
• PubChem CID: 123785968
• Molecular Formula: C40H51N5O10S
• Molecular Weight: 793.94 g/mol
• Exact Mass: 793.34
• IUPAC Name: tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@H](CCC(=O)C=CC1CCC1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H51N5O10S/c1-6-26-22-40(26,37(49)44-56(51,52)30-14-15-30)43-34(47)33-21-29(54-35-31-16-13-28(53-5)20-25(31)18-19-41-35)23-45(33)36(48)32(42-38(50)55-39(2,3)4)17-12-27(46)11-10-24-8-7-9-24/h6,10-11,13,16,18-20,24,26,29-30,32-33H,1,7-9,12,14-15,17,21-23H2,2-5H3,(H,42,50)(H,43,47)(H,44,49)/t26-,29-,32+,33+,40-/m1/s1
• InChIKey: ZNJYVAJIDIHEQD-BRNANBSYSA-N
• XLogP: 3.86
• TPSA: 199.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.94
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate (CID 123785968) is tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@H](CCC(=O)C=CC1CCC1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate?

The InChIKey is ZNJYVAJIDIHEQD-BRNANBSYSA-N. The full InChI is InChI=1S/C40H51N5O10S/c1-6-26-22-40(26,37(49)44-56(51,52)30-14-15-30)43-34(47)33-21-29(54-35-31-16-13-28(53-5)20-25(31)18-19-41-35)23-45(33)36(48)32(42-38(50)55-39(2,3)4)17-12-27(46)11-10-24-8-7-9-24/h6,10-11,13,16,18-20,24,26,29-30,32-33H,1,7-9,12,14-15,17,21-23H2,2-5H3,(H,42,50)(H,43,47)(H,44,49)/t26-,29-,32+,33+,40-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate?

tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate has a molecular weight of 793.94 g/mol, XLogP of 3.86, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-7-cyclobutyl-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate is sourced from PubChem (CID 123785968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).