[(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid

C34H43ClN6O9S — CID 146443261

About [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid

[(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid (PubChem CID 146443261) has the molecular formula C34H43ClN6O9S and a molecular weight of 747.27 g/mol. Its IUPAC name is [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
• PubChem CID: 146443261
• Molecular Formula: C34H43ClN6O9S
• Molecular Weight: 747.27 g/mol
• Exact Mass: 746.25
• IUPAC Name: [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
• SMILES: C=CCCCCC[C@H](NC(=O)O)C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C
• InChI: InChI=1S/C34H43ClN6O9S/c1-5-7-8-9-10-11-24(38-32(45)46)30(43)41-19-22(50-29-27(35)36-23-13-12-21(49-4)16-25(23)37-29)17-26(41)28(42)39-34(18-20(34)6-2)31(44)40-51(47,48)33(3)14-15-33/h5-6,12-13,16,20,22,24,26,38H,1-2,7-11,14-15,17-19H2,3-4H3,(H,39,42)(H,40,44)(H,45,46)/t20-,22-,24+,26+,34-/m1/s1
• InChIKey: GLXRDYWBISRGHA-SCHBAJCFSA-N
• XLogP: 3.47
• TPSA: 206.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.27
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid (CID 146443261) is [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid is C=CCCCCC[C@H](NC(=O)O)C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C.

What is the InChIKey of [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid?

The InChIKey is GLXRDYWBISRGHA-SCHBAJCFSA-N. The full InChI is InChI=1S/C34H43ClN6O9S/c1-5-7-8-9-10-11-24(38-32(45)46)30(43)41-19-22(50-29-27(35)36-23-13-12-21(49-4)16-25(23)37-29)17-26(41)28(42)39-34(18-20(34)6-2)31(44)40-51(47,48)33(3)14-15-33/h5-6,12-13,16,20,22,24,26,38H,1-2,7-11,14-15,17-19H2,3-4H3,(H,39,42)(H,40,44)(H,45,46)/t20-,22-,24+,26+,34-/m1/s1.

What are the key properties of [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid?

[(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid has a molecular weight of 747.27 g/mol, XLogP of 3.47, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid is sourced from PubChem (CID 146443261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).