[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate

C45H51N5O10S — CID 58691040

About [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate

[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate (PubChem CID 58691040) has the molecular formula C45H51N5O10S and a molecular weight of 854.00 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate
• PubChem CID: 58691040
• Molecular Formula: C45H51N5O10S
• Molecular Weight: 854.00 g/mol
• Exact Mass: 853.34
• IUPAC Name: [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](OC(=O)Nc1ccc(OC)cc1C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H51N5O10S/c1-8-28-24-45(28,42(53)49-61(55,56)32-16-17-32)48-40(51)37-22-31(59-38-23-35(27-12-10-9-11-13-27)46-36-21-30(58-7)14-18-33(36)38)25-50(37)41(52)39(44(3,4)5)60-43(54)47-34-19-15-29(57-6)20-26(34)2/h8-15,18-21,23,28,31-32,37,39H,1,16-17,22,24-25H2,2-7H3,(H,47,54)(H,48,51)(H,49,53)/t28-,31-,37+,39-,45-/m1/s1
• InChIKey: RQKGTTLNGYZEJM-LYDOJJCESA-N
• XLogP: 5.91
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.00
LogP ≤ 5	5.91
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 [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate?

The IUPAC name of [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate (CID 58691040) is [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate.

What is the SMILES notation for [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate?

The canonical SMILES for [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](OC(=O)Nc1ccc(OC)cc1C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate?

The InChIKey is RQKGTTLNGYZEJM-LYDOJJCESA-N. The full InChI is InChI=1S/C45H51N5O10S/c1-8-28-24-45(28,42(53)49-61(55,56)32-16-17-32)48-40(51)37-22-31(59-38-23-35(27-12-10-9-11-13-27)46-36-21-30(58-7)14-18-33(36)38)25-50(37)41(52)39(44(3,4)5)60-43(54)47-34-19-15-29(57-6)20-26(34)2/h8-15,18-21,23,28,31-32,37,39H,1,16-17,22,24-25H2,2-7H3,(H,47,54)(H,48,51)(H,49,53)/t28-,31-,37+,39-,45-/m1/s1.

What are the key properties of [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate?

[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate has a molecular weight of 854.00 g/mol, XLogP of 5.91, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] N-(4-methoxy-2-methylphenyl)carbamate is sourced from PubChem (CID 58691040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).