tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate

C39H51N5O10S — CID 75577551

About tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate (PubChem CID 75577551) has the molecular formula C39H51N5O10S and a molecular weight of 781.93 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate
• PubChem CID: 75577551
• Molecular Formula: C39H51N5O10S
• Molecular Weight: 781.93 g/mol
• Exact Mass: 781.34
• IUPAC Name: tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)C(CCC(=O)C=CC(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H51N5O10S/c1-8-25-21-39(25,36(48)43-55(50,51)29-13-14-29)42-33(46)32-20-28(53-34-30-15-12-27(52-7)19-24(30)17-18-40-34)22-44(32)35(47)31(41-37(49)54-38(4,5)6)16-11-26(45)10-9-23(2)3/h8-10,12,15,17-19,23,25,28-29,31-32H,1,11,13-14,16,20-22H2,2-7H3,(H,41,49)(H,42,46)(H,43,48)
• InChIKey: GABAEDUXFODWEJ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 199.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	3.72
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-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate (CID 75577551) is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate is C=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)C(CCC(=O)C=CC(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate?

The InChIKey is GABAEDUXFODWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O10S/c1-8-25-21-39(25,36(48)43-55(50,51)29-13-14-29)42-33(46)32-20-28(53-34-30-15-12-27(52-7)19-24(30)17-18-40-34)22-44(32)35(47)31(41-37(49)54-38(4,5)6)16-11-26(45)10-9-23(2)3/h8-10,12,15,17-19,23,25,28-29,31-32H,1,11,13-14,16,20-22H2,2-7H3,(H,41,49)(H,42,46)(H,43,48).

What are the key properties of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate?

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate has a molecular weight of 781.93 g/mol, XLogP of 3.72, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate is sourced from PubChem (CID 75577551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).