tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate

C43H50N6O12S — CID 76802601

About tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate (PubChem CID 76802601) has the molecular formula C43H50N6O12S and a molecular weight of 874.97 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate
• PubChem CID: 76802601
• Molecular Formula: C43H50N6O12S
• Molecular Weight: 874.97 g/mol
• Exact Mass: 874.32
• IUPAC Name: tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(CNC(=O)C1CCC(=O)O1)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H50N6O12S/c1-6-25-21-43(25,40(54)48-62(56,57)28-13-14-28)47-37(51)33-19-27(59-35-20-30(24-10-8-7-9-11-24)45-31-18-26(58-5)12-15-29(31)35)23-49(33)39(53)32(46-41(55)61-42(2,3)4)22-44-38(52)34-16-17-36(50)60-34/h6-12,15,18,20,25,27-28,32-34H,1,13-14,16-17,19,21-23H2,2-5H3,(H,44,52)(H,46,55)(H,47,51)(H,48,54)
• InChIKey: UFDSBRILAHRVHR-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 237.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.97
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate (CID 76802601) is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(CNC(=O)C1CCC(=O)O1)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-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate?

The InChIKey is UFDSBRILAHRVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N6O12S/c1-6-25-21-43(25,40(54)48-62(56,57)28-13-14-28)47-37(51)33-19-27(59-35-20-30(24-10-8-7-9-11-24)45-31-18-26(58-5)12-15-29(31)35)23-49(33)39(53)32(46-41(55)61-42(2,3)4)22-44-38(52)34-16-17-36(50)60-34/h6-12,15,18,20,25,27-28,32-34H,1,13-14,16-17,19,21-23H2,2-5H3,(H,44,52)(H,46,55)(H,47,51)(H,48,54).

What are the key properties of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate?

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate has a molecular weight of 874.97 g/mol, XLogP of 2.64, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxo-3-[(5-oxooxolane-2-carbonyl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 76802601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).