2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate

C37H52N4O7 — CID 123737963

About 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate

2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate (PubChem CID 123737963) has the molecular formula C37H52N4O7 and a molecular weight of 664.84 g/mol. Its IUPAC name is 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
• PubChem CID: 123737963
• Molecular Formula: C37H52N4O7
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.38
• IUPAC Name: 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
• SMILES: C=CCCCC1CC1OC(=O)NC(C(=O)N1CC(Oc2nc3cc(OC)ccc3nc2C=C)C(CC)C1C(=O)OCC(C)C)C(C)(C)C
• InChI: InChI=1S/C37H52N4O7/c1-10-13-14-15-23-18-29(23)48-36(44)40-32(37(6,7)8)34(42)41-20-30(25(11-2)31(41)35(43)46-21-22(4)5)47-33-26(12-3)38-27-17-16-24(45-9)19-28(27)39-33/h10,12,16-17,19,22-23,25,29-32H,1,3,11,13-15,18,20-21H2,2,4-9H3,(H,40,44)
• InChIKey: ZKCQANSQLGWIIN-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
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 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?

The IUPAC name of 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate (CID 123737963) is 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?

The canonical SMILES for 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate is C=CCCCC1CC1OC(=O)NC(C(=O)N1CC(Oc2nc3cc(OC)ccc3nc2C=C)C(CC)C1C(=O)OCC(C)C)C(C)(C)C.

What is the InChIKey of 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?

The InChIKey is ZKCQANSQLGWIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O7/c1-10-13-14-15-23-18-29(23)48-36(44)40-32(37(6,7)8)34(42)41-20-30(25(11-2)31(41)35(43)46-21-22(4)5)47-33-26(12-3)38-27-17-16-24(45-9)19-28(27)39-33/h10,12,16-17,19,22-23,25,29-32H,1,3,11,13-15,18,20-21H2,2,4-9H3,(H,40,44).

What are the key properties of 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?

2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate has a molecular weight of 664.84 g/mol, XLogP of 6.35, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 123737963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).