tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate

C36H51ClN4O7 — CID 146047184

About tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate

tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate (PubChem CID 146047184) has the molecular formula C36H51ClN4O7 and a molecular weight of 687.28 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate
• PubChem CID: 146047184
• Molecular Formula: C36H51ClN4O7
• Molecular Weight: 687.28 g/mol
• Exact Mass: 686.34
• IUPAC Name: tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate
• SMILES: C=CCCC[C@H]1C[C@]1(CC)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H51ClN4O7/c1-11-13-14-15-22-19-36(22,12-2)48-33(44)40-28(34(4,5)6)31(42)41-20-26(21(3)27(41)32(43)47-35(7,8)9)46-30-29(37)38-24-17-16-23(45-10)18-25(24)39-30/h11,16-18,21-22,26-28H,1,12-15,19-20H2,2-10H3,(H,40,44)/t21-,22+,26+,27+,28-,36+/m1/s1
• InChIKey: UKMUGYRNDYIYQC-FGKZWBPQSA-N
• XLogP: 6.89
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.28
LogP ≤ 5	6.89
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 tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate (CID 146047184) is tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate is C=CCCC[C@H]1C[C@]1(CC)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate?

The InChIKey is UKMUGYRNDYIYQC-FGKZWBPQSA-N. The full InChI is InChI=1S/C36H51ClN4O7/c1-11-13-14-15-22-19-36(22,12-2)48-33(44)40-28(34(4,5)6)31(42)41-20-26(21(3)27(41)32(43)47-35(7,8)9)46-30-29(37)38-24-17-16-23(45-10)18-25(24)39-30/h11,16-18,21-22,26-28H,1,12-15,19-20H2,2-10H3,(H,40,44)/t21-,22+,26+,27+,28-,36+/m1/s1.

What are the key properties of tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate?

tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate has a molecular weight of 687.28 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 146047184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).