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

C38H53ClN4O7 — CID 129153817

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

2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate (PubChem CID 129153817) has the molecular formula C38H53ClN4O7 and a molecular weight of 713.32 g/mol. Its IUPAC name is 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
• PubChem CID: 129153817
• Molecular Formula: C38H53ClN4O7
• Molecular Weight: 713.32 g/mol
• Exact Mass: 712.36
• IUPAC Name: 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
• SMILES: C=CCCC[C@H]1[C@H](OC(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4cc(OC)ccc4nc3Cl)[C@@H](CC)[C@H]2C(=O)OCC(C)C)C(C)(C)C)CC2C[C@@H]21
• InChI: InChI=1S/C38H53ClN4O7/c1-9-11-12-13-25-26-16-22(26)17-29(25)50-37(46)42-32(38(5,6)7)35(44)43-19-30(24(10-2)31(43)36(45)48-20-21(3)4)49-34-33(39)40-27-15-14-23(47-8)18-28(27)41-34/h9,14-15,18,21-22,24-26,29-32H,1,10-13,16-17,19-20H2,2-8H3,(H,42,46)/t22?,24-,25-,26+,29-,30+,31+,32-/m1/s1
• InChIKey: ZOTWYCBOASDNBK-ZFIXUBPQSA-N
• XLogP: 7.00
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.32
LogP ≤ 5	7.00
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 (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?

The IUPAC name of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate (CID 129153817) is 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate.

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

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

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

The InChIKey is ZOTWYCBOASDNBK-ZFIXUBPQSA-N. The full InChI is InChI=1S/C38H53ClN4O7/c1-9-11-12-13-25-26-16-22(26)17-29(25)50-37(46)42-32(38(5,6)7)35(44)43-19-30(24(10-2)31(43)36(45)48-20-21(3)4)49-34-33(39)40-27-15-14-23(47-8)18-28(27)41-34/h9,14-15,18,21-22,24-26,29-32H,1,10-13,16-17,19-20H2,2-8H3,(H,42,46)/t22?,24-,25-,26+,29-,30+,31+,32-/m1/s1.

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

2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate has a molecular weight of 713.32 g/mol, XLogP of 7.00, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 129153817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).