methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate

C36H47N3O7 — CID 160576545

About methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate (PubChem CID 160576545) has the molecular formula C36H47N3O7 and a molecular weight of 633.79 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
• PubChem CID: 160576545
• Molecular Formula: C36H47N3O7
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.34
• IUPAC Name: methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
• SMILES: C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C=C)C[C@H]1C(=O)OC)C(C)(C)C
• InChI: InChI=1S/C36H47N3O7/c1-8-10-11-12-24-25-15-21(25)16-31(24)46-32(40)19-26(36(3,4)5)34(41)39-20-23(18-30(39)35(42)44-7)45-33-27(9-2)37-28-14-13-22(43-6)17-29(28)38-33/h8-9,13-14,17,21,23-26,30-31H,1-2,10-12,15-16,18-20H2,3-7H3/t21-,23+,24+,25-,26+,30-,31+/m0/s1
• InChIKey: ZSRFSKPOANALRZ-QLYMWBAOSA-N
• XLogP: 5.78
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate (CID 160576545) is methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate is C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C=C)C[C@H]1C(=O)OC)C(C)(C)C.

What is the InChIKey of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?

The InChIKey is ZSRFSKPOANALRZ-QLYMWBAOSA-N. The full InChI is InChI=1S/C36H47N3O7/c1-8-10-11-12-24-25-15-21(25)16-31(24)46-32(40)19-26(36(3,4)5)34(41)39-20-23(18-30(39)35(42)44-7)45-33-27(9-2)37-28-14-13-22(43-6)17-29(28)38-33/h8-9,13-14,17,21,23-26,30-31H,1-2,10-12,15-16,18-20H2,3-7H3/t21-,23+,24+,25-,26+,30-,31+/m0/s1.

What are the key properties of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 633.79 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 160576545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).