tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

C35H43BrN6O9S — CID 123590312

About tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate

tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (PubChem CID 123590312) has the molecular formula C35H43BrN6O9S and a molecular weight of 803.73 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• PubChem CID: 123590312
• Molecular Formula: C35H43BrN6O9S
• Molecular Weight: 803.73 g/mol
• Exact Mass: 802.20
• IUPAC Name: tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
• SMILES: C=CC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2nccc3ccc(Br)cc23)CC1C(=O)NCC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
• InChI: InChI=1S/C35H43BrN6O9S/c1-6-21-16-35(21,32(46)41-52(48,49)24-10-11-24)19-39-29(44)27-15-23(50-30-25-14-22(36)9-8-20(25)12-13-37-30)18-42(27)31(45)26(17-38-28(43)7-2)40-33(47)51-34(3,4)5/h6-9,12-14,21,23-24,26-27H,1-2,10-11,15-19H2,3-5H3,(H,38,43)(H,39,44)(H,40,47)(H,41,46)
• InChIKey: WHDVVIAPNIUMJE-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 202.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.73
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
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-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate (CID 123590312) is tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is C=CC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2nccc3ccc(Br)cc23)CC1C(=O)NCC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C.

What is the InChIKey of tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

The InChIKey is WHDVVIAPNIUMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43BrN6O9S/c1-6-21-16-35(21,32(46)41-52(48,49)24-10-11-24)19-39-29(44)27-15-23(50-30-25-14-22(36)9-8-20(25)12-13-37-30)18-42(27)31(45)26(17-38-28(43)7-2)40-33(47)51-34(3,4)5/h6-9,12-14,21,23-24,26-27H,1-2,10-11,15-19H2,3-5H3,(H,38,43)(H,39,44)(H,40,47)(H,41,46).

What are the key properties of tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate?

tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate has a molecular weight of 803.73 g/mol, XLogP of 2.46, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(7-bromoisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate is sourced from PubChem (CID 123590312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).