methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C33H43ClN4O7 — CID 129014290

About methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 129014290) has the molecular formula C33H43ClN4O7 and a molecular weight of 643.18 g/mol. Its IUPAC name is methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 129014290
• Molecular Formula: C33H43ClN4O7
• Molecular Weight: 643.18 g/mol
• Exact Mass: 642.28
• IUPAC Name: methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
• SMILES: C=CCCC[C@@H]1C[C@H]2CC2[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)OC)C(C)(C)C
• InChI: InChI=1S/C33H43ClN4O7/c1-7-8-9-10-18-13-19-14-22(19)26(18)45-32(41)37-27(33(2,3)4)30(39)38-17-21(16-25(38)31(40)43-6)44-29-28(34)35-23-12-11-20(42-5)15-24(23)36-29/h7,11-12,15,18-19,21-22,25-27H,1,8-10,13-14,16-17H2,2-6H3,(H,37,41)/t18-,19+,21-,22?,25+,26+,27-/m1/s1
• InChIKey: YEXJQCXUADUXNJ-RHFXOUDQSA-N
• XLogP: 5.33
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.18
LogP ≤ 5	5.33
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 methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 129014290) is methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is C=CCCC[C@@H]1C[C@H]2CC2[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)OC)C(C)(C)C.

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

The InChIKey is YEXJQCXUADUXNJ-RHFXOUDQSA-N. The full InChI is InChI=1S/C33H43ClN4O7/c1-7-8-9-10-18-13-19-14-22(19)26(18)45-32(41)37-27(33(2,3)4)30(39)38-17-21(16-25(38)31(40)43-6)44-29-28(34)35-23-12-11-20(42-5)15-24(23)36-29/h7,11-12,15,18-19,21-22,25-27H,1,8-10,13-14,16-17H2,2-6H3,(H,37,41)/t18-,19+,21-,22?,25+,26+,27-/m1/s1.

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

methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 643.18 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 129014290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).