cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C43H54F3N5O10S2 — CID 159510035

About cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 159510035) has the molecular formula C43H54F3N5O10S2 and a molecular weight of 922.06 g/mol. Its IUPAC name is cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 159510035
• Molecular Formula: C43H54F3N5O10S2
• Molecular Weight: 922.06 g/mol
• Exact Mass: 921.33
• IUPAC Name: cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OCC(F)(F)F
• InChI: InChI=1S/C43H54F3N5O10S2/c1-8-25-19-42(25,39(55)50-63(56,57)59-23-43(44,45)46)20-35(52)34-16-28(21-51(34)38(54)30(41(4,5)6)17-37(53)61-26-11-9-10-12-26)60-36-18-32(33-22-62-40(49-33)47-24(2)3)48-31-15-27(58-7)13-14-29(31)36/h8,13-15,18,22,24-26,28,30,34H,1,9-12,16-17,19-21,23H2,2-7H3,(H,47,49)(H,50,55)/t25-,28-,30-,34+,42-/m1/s1
• InChIKey: XOSJSXWCGSAVTR-ZAWXFIGDSA-N
• XLogP: 7.17
• TPSA: 192.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.06
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 159510035) is cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OCC(F)(F)F.

What is the InChIKey of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is XOSJSXWCGSAVTR-ZAWXFIGDSA-N. The full InChI is InChI=1S/C43H54F3N5O10S2/c1-8-25-19-42(25,39(55)50-63(56,57)59-23-43(44,45)46)20-35(52)34-16-28(21-51(34)38(54)30(41(4,5)6)17-37(53)61-26-11-9-10-12-26)60-36-18-32(33-22-62-40(49-33)47-24(2)3)48-31-15-27(58-7)13-14-29(31)36/h8,13-15,18,22,24-26,28,30,34H,1,9-12,16-17,19-21,23H2,2-7H3,(H,47,49)(H,50,55)/t25-,28-,30-,34+,42-/m1/s1.

What are the key properties of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 922.06 g/mol, XLogP of 7.17, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 159510035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).