methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C32H40Cl2N4O6 — CID 129014185

About methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 129014185) has the molecular formula C32H40Cl2N4O6 and a molecular weight of 647.60 g/mol. Its IUPAC name is methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 129014185
• Molecular Formula: C32H40Cl2N4O6
• Molecular Weight: 647.60 g/mol
• Exact Mass: 646.23
• IUPAC Name: methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
• SMILES: C=CCCC[C@H]1[C@H](OC(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4cc(Cl)ccc4nc3Cl)C[C@H]2C(=O)OC)C(C)(C)C)CC2C[C@@H]21
• InChI: InChI=1S/C32H40Cl2N4O6/c1-6-7-8-9-20-21-12-17(21)13-25(20)44-31(41)37-26(32(2,3)4)29(39)38-16-19(15-24(38)30(40)42-5)43-28-27(34)35-22-11-10-18(33)14-23(22)36-28/h6,10-11,14,17,19-21,24-26H,1,7-9,12-13,15-16H2,2-5H3,(H,37,41)/t17?,19-,20-,21+,24+,25-,26-/m1/s1
• InChIKey: JVJIDVIXPDDGLP-OMNXDOMLSA-N
• XLogP: 5.98
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 129014185) is methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is C=CCCC[C@H]1[C@H](OC(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4cc(Cl)ccc4nc3Cl)C[C@H]2C(=O)OC)C(C)(C)C)CC2C[C@@H]21.

What is the InChIKey of methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The InChIKey is JVJIDVIXPDDGLP-OMNXDOMLSA-N. The full InChI is InChI=1S/C32H40Cl2N4O6/c1-6-7-8-9-20-21-12-17(21)13-25(20)44-31(41)37-26(32(2,3)4)29(39)38-16-19(15-24(38)30(40)42-5)43-28-27(34)35-22-11-10-18(33)14-23(22)36-28/h6,10-11,14,17,19-21,24-26H,1,7-9,12-13,15-16H2,2-5H3,(H,37,41)/t17?,19-,20-,21+,24+,25-,26-/m1/s1.

What are the key properties of methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 647.60 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 129014185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).