cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C52H63N4O11PS — CID 58212485

About cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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 58212485) has the molecular formula C52H63N4O11PS and a molecular weight of 983.13 g/mol. Its IUPAC name is cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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: 58212485
• Molecular Formula: C52H63N4O11PS
• Molecular Weight: 983.13 g/mol
• Exact Mass: 982.40
• IUPAC Name: cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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)P(=O)(Cc1ccccc1)OCc1oc(=O)oc1C
• InChI: InChI=1S/C52H63N4O11PS/c1-9-34-25-52(34,68(61,29-33-15-11-10-12-16-33)63-28-46-32(4)64-50(60)67-46)26-44(57)43-22-37(27-56(43)48(59)39(51(5,6)7)23-47(58)66-35-17-13-14-18-35)65-45-24-41(42-30-69-49(55-42)53-31(2)3)54-40-21-36(62-8)19-20-38(40)45/h9-12,15-16,19-21,24,30-31,34-35,37,39,43H,1,13-14,17-18,22-23,25-29H2,2-8H3,(H,53,55)/t34-,37-,39-,43+,52-,68?/m1/s1
• InChIKey: XMWLWJOJIZPEHU-PSGMPQLKSA-N
• XLogP: 10.53
• TPSA: 189.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.13
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 58212485) is cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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)P(=O)(Cc1ccccc1)OCc1oc(=O)oc1C.

What is the InChIKey of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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 XMWLWJOJIZPEHU-PSGMPQLKSA-N. The full InChI is InChI=1S/C52H63N4O11PS/c1-9-34-25-52(34,68(61,29-33-15-11-10-12-16-33)63-28-46-32(4)64-50(60)67-46)26-44(57)43-22-37(27-56(43)48(59)39(51(5,6)7)23-47(58)66-35-17-13-14-18-35)65-45-24-41(42-30-69-49(55-42)53-31(2)3)54-40-21-36(62-8)19-20-38(40)45/h9-12,15-16,19-21,24,30-31,34-35,37,39,43H,1,13-14,17-18,22-23,25-29H2,2-8H3,(H,53,55)/t34-,37-,39-,43+,52-,68?/m1/s1.

What are the key properties of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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 983.13 g/mol, XLogP of 10.53, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]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 58212485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).