tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C46H56N6O10S — CID 20773734

About tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20773734) has the molecular formula C46H56N6O10S and a molecular weight of 885.05 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 20773734
• Molecular Formula: C46H56N6O10S
• Molecular Weight: 885.05 g/mol
• Exact Mass: 884.38
• IUPAC Name: tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2cc(C)on2)CC1
• InChI: InChI=1S/C46H56N6O10S/c1-10-29-24-46(29,41(55)51-63(57,58)45(18-19-45)25-30-20-27(2)62-50-30)49-39(53)36-22-32(26-52(36)40(54)38(43(3,4)5)48-42(56)61-44(6,7)8)60-37-23-34(28-14-12-11-13-15-28)47-35-21-31(59-9)16-17-33(35)37/h10-17,20-21,23,29,32,36,38H,1,18-19,22,24-26H2,2-9H3,(H,48,56)(H,49,53)(H,51,55)
• InChIKey: HSTUEWQSOJDGDM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 208.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.05
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20773734) is tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2cc(C)on2)CC1.

What is the InChIKey of tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HSTUEWQSOJDGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N6O10S/c1-10-29-24-46(29,41(55)51-63(57,58)45(18-19-45)25-30-20-27(2)62-50-30)49-39(53)36-22-32(26-52(36)40(54)38(43(3,4)5)48-42(56)61-44(6,7)8)60-37-23-34(28-14-12-11-13-15-28)47-35-21-31(59-9)16-17-33(35)37/h10-17,20-21,23,29,32,36,38H,1,18-19,22,24-26H2,2-9H3,(H,48,56)(H,49,53)(H,51,55).

What are the key properties of tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 885.05 g/mol, XLogP of 5.78, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[2-ethenyl-1-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20773734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).