tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate

C37H46BrN5O9S — CID 58001562

About tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate (PubChem CID 58001562) has the molecular formula C37H46BrN5O9S and a molecular weight of 816.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
• PubChem CID: 58001562
• Molecular Formula: C37H46BrN5O9S
• Molecular Weight: 816.77 g/mol
• Exact Mass: 815.22
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccc(Br)cc23)CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H46BrN5O9S/c1-7-23-19-37(23,34(47)42-53(49,50)27-11-12-27)41-31(45)30-18-26(51-32-28-17-24(38)9-8-22(28)14-15-39-32)20-43(30)33(46)29(13-10-25(44)16-21(2)3)40-35(48)52-36(4,5)6/h7-9,14-17,23,26-27,29-30H,1,10-13,18-20H2,2-6H3,(H,40,48)(H,41,45)(H,42,47)/t23-,26?,29+,30+,37-/m1/s1
• InChIKey: IBDLOFABGLEQIJ-PTGGDJOYSA-N
• XLogP: 4.22
• TPSA: 190.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	816.77
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate (CID 58001562) is tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccc(Br)cc23)CN1C(=O)[C@H](CCC(=O)C=C(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

The InChIKey is IBDLOFABGLEQIJ-PTGGDJOYSA-N. The full InChI is InChI=1S/C37H46BrN5O9S/c1-7-23-19-37(23,34(47)42-53(49,50)27-11-12-27)41-31(45)30-18-26(51-32-28-17-24(38)9-8-22(28)14-15-39-32)20-43(30)33(46)29(13-10-25(44)16-21(2)3)40-35(48)52-36(4,5)6/h7-9,14-17,23,26-27,29-30H,1,10-13,18-20H2,2-6H3,(H,40,48)(H,41,45)(H,42,47)/t23-,26?,29+,30+,37-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate has a molecular weight of 816.77 g/mol, XLogP of 4.22, 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)-1-[(2S)-4-(7-bromoisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate is sourced from PubChem (CID 58001562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).