cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C40H55N5O9S — CID 159485261

About cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 159485261) has the molecular formula C40H55N5O9S and a molecular weight of 781.97 g/mol. Its IUPAC name is cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 159485261
• Molecular Formula: C40H55N5O9S
• Molecular Weight: 781.97 g/mol
• Exact Mass: 781.37
• IUPAC Name: cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C(C)C)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C40H55N5O9S/c1-9-24-21-40(24,37(49)44-55(50,51)39(7)16-17-39)43-34(47)31-19-27(54-35-33(23(2)3)41-29-15-14-26(52-8)18-30(29)42-35)22-45(31)36(48)28(38(4,5)6)20-32(46)53-25-12-10-11-13-25/h9,14-15,18,23-25,27-28,31H,1,10-13,16-17,19-22H2,2-8H3,(H,43,47)(H,44,49)/t24-,27-,28-,31+,40-/m1/s1
• InChIKey: LXMPDQBZQYNZGC-OUJLEARTSA-N
• XLogP: 4.71
• TPSA: 183.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.97
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 159485261) is cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2C(C)C)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is LXMPDQBZQYNZGC-OUJLEARTSA-N. The full InChI is InChI=1S/C40H55N5O9S/c1-9-24-21-40(24,37(49)44-55(50,51)39(7)16-17-39)43-34(47)31-19-27(54-35-33(23(2)3)41-29-15-14-26(52-8)18-30(29)42-35)22-45(31)36(48)28(38(4,5)6)20-32(46)53-25-12-10-11-13-25/h9,14-15,18,23-25,27-28,31H,1,10-13,16-17,19-22H2,2-8H3,(H,43,47)(H,44,49)/t24-,27-,28-,31+,40-/m1/s1.

What are the key properties of cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 781.97 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 159485261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).