2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate

C39H55ClN4O7 — CID 129058008

About 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate (PubChem CID 129058008) has the molecular formula C39H55ClN4O7 and a molecular weight of 727.34 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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
• PubChem CID: 129058008
• Molecular Formula: C39H55ClN4O7
• Molecular Weight: 727.34 g/mol
• Exact Mass: 726.38
• IUPAC Name: 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
• SMILES: C=CCCC[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](CC)[C@H]1C(=O)OCC(C)C)C(C)(C)C
• InChI: InChI=1S/C39H55ClN4O7/c1-9-11-12-13-27-23-14-15-24(18-23)32(27)51-38(47)43-33(39(5,6)7)36(45)44-20-30(26(10-2)31(44)37(46)49-21-22(3)4)50-35-34(40)41-28-17-16-25(48-8)19-29(28)42-35/h9,16-17,19,22-24,26-27,30-33H,1,10-15,18,20-21H2,2-8H3,(H,43,47)/t23-,24+,26-,27-,30+,31+,32-,33-/m1/s1
• InChIKey: ZAGZOWWUUUFKFG-FAPXOMPJSA-N
• XLogP: 7.39
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.34
LogP ≤ 5	7.39
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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate (CID 129058008) is 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate is C=CCCC[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](CC)[C@H]1C(=O)OCC(C)C)C(C)(C)C.

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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?

The InChIKey is ZAGZOWWUUUFKFG-FAPXOMPJSA-N. The full InChI is InChI=1S/C39H55ClN4O7/c1-9-11-12-13-27-23-14-15-24(18-23)32(27)51-38(47)43-33(39(5,6)7)36(45)44-20-30(26(10-2)31(44)37(46)49-21-22(3)4)50-35-34(40)41-28-17-16-25(48-8)19-29(28)42-35/h9,16-17,19,22-24,26-27,30-33H,1,10-15,18,20-21H2,2-8H3,(H,43,47)/t23-,24+,26-,27-,30+,31+,32-,33-/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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate has a molecular weight of 727.34 g/mol, XLogP of 7.39, 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,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 129058008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).