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

C47H57N7O11S — CID 5277224

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

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 5277224) has the molecular formula C47H57N7O11S and a molecular weight of 928.08 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 5277224
• Molecular Formula: C47H57N7O11S
• Molecular Weight: 928.08 g/mol
• Exact Mass: 927.38
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C(=O)Nc2c(C)noc2C)CC1
• InChI: InChI=1S/C47H57N7O11S/c1-11-29-24-47(29,42(58)53-66(60,61)46(19-20-46)41(57)49-37-26(2)52-65-27(37)3)51-39(55)35-22-31(25-54(35)40(56)38(44(4,5)6)50-43(59)64-45(7,8)9)63-36-23-33(28-15-13-12-14-16-28)48-34-21-30(62-10)17-18-32(34)36/h11-18,21,23,29,31,35,38H,1,19-20,22,24-25H2,2-10H3,(H,49,57)(H,50,59)(H,51,55)(H,53,58)/t29?,31-,35+,38-,47?/m1/s1
• InChIKey: BRETWZZKCDKIBR-KCLCGQIXSA-N
• XLogP: 5.48
• TPSA: 237.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.08
LogP ≤ 5	5.48
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-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 5277224) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C(=O)Nc2c(C)noc2C)CC1.

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

The InChIKey is BRETWZZKCDKIBR-KCLCGQIXSA-N. The full InChI is InChI=1S/C47H57N7O11S/c1-11-29-24-47(29,42(58)53-66(60,61)46(19-20-46)41(57)49-37-26(2)52-65-27(37)3)51-39(55)35-22-31(25-54(35)40(56)38(44(4,5)6)50-43(59)64-45(7,8)9)63-36-23-33(28-15-13-12-14-16-28)48-34-21-30(62-10)17-18-32(34)36/h11-18,21,23,29,31,35,38H,1,19-20,22,24-25H2,2-10H3,(H,49,57)(H,50,59)(H,51,55)(H,53,58)/t29?,31-,35+,38-,47?/m1/s1.

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

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 928.08 g/mol, XLogP of 5.48, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 5277224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).