methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H48N6O10S — CID 58736868

About methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58736868) has the molecular formula C39H48N6O10S and a molecular weight of 792.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58736868
• Molecular Formula: C39H48N6O10S
• Molecular Weight: 792.91 g/mol
• Exact Mass: 792.32
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C39H48N6O10S/c1-7-25-22-39(25,36(48)43-56(50,51)44-15-17-54-18-16-44)42-34(46)31-20-27(23-45(31)35(47)33(38(2,3)4)41-37(49)53-6)55-32-21-29(24-11-9-8-10-12-24)40-30-19-26(52-5)13-14-28(30)32/h7-14,19,21,25,27,31,33H,1,15-18,20,22-23H2,2-6H3,(H,41,49)(H,42,46)(H,43,48)/t25?,27-,31+,33-,39-/m1/s1
• InChIKey: FRZQWVAHONPBOR-FOKCOXCWSA-N
• XLogP: 2.78
• TPSA: 194.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.91
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58736868) is methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)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 methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)N1CCOCC1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FRZQWVAHONPBOR-FOKCOXCWSA-N. The full InChI is InChI=1S/C39H48N6O10S/c1-7-25-22-39(25,36(48)43-56(50,51)44-15-17-54-18-16-44)42-34(46)31-20-27(23-45(31)35(47)33(38(2,3)4)41-37(49)53-6)55-32-21-29(24-11-9-8-10-12-24)40-30-19-26(52-5)13-14-28(30)32/h7-14,19,21,25,27,31,33H,1,15-18,20,22-23H2,2-6H3,(H,41,49)(H,42,46)(H,43,48)/t25?,27-,31+,33-,39-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)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 792.91 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-(morpholin-4-ylsulfonylcarbamoyl)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 58736868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).