[(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid

C48H61N4O8PS — CID 58212647

About [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid

[(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid (PubChem CID 58212647) has the molecular formula C48H61N4O8PS and a molecular weight of 885.08 g/mol. Its IUPAC name is [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid.

Molecular Properties

• Compound Name: [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid
• PubChem CID: 58212647
• Molecular Formula: C48H61N4O8PS
• Molecular Weight: 885.08 g/mol
• Exact Mass: 884.39
• IUPAC Name: [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid
• 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)(O)CCc1ccccc1
• InChI: InChI=1S/C48H61N4O8PS/c1-8-32-26-48(32,61(56,57)21-20-31-14-10-9-11-15-31)27-42(53)41-23-35(28-52(41)45(55)37(47(4,5)6)24-44(54)60-33-16-12-13-17-33)59-43-25-39(40-29-62-46(51-40)49-30(2)3)50-38-22-34(58-7)18-19-36(38)43/h8-11,14-15,18-19,22,25,29-30,32-33,35,37,41H,1,12-13,16-17,20-21,23-24,26-28H2,2-7H3,(H,49,51)(H,56,57)/t32-,35-,37-,41+,48-/m1/s1
• InChIKey: HDVWGRXFHDTSER-NJIJACEJSA-N
• XLogP: 9.49
• TPSA: 157.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.08
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid?

The IUPAC name of [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid (CID 58212647) is [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid.

What is the SMILES notation for [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid?

The canonical SMILES for [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid 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)(O)CCc1ccccc1.

What is the InChIKey of [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid?

The InChIKey is HDVWGRXFHDTSER-NJIJACEJSA-N. The full InChI is InChI=1S/C48H61N4O8PS/c1-8-32-26-48(32,61(56,57)21-20-31-14-10-9-11-15-31)27-42(53)41-23-35(28-52(41)45(55)37(47(4,5)6)24-44(54)60-33-16-12-13-17-33)59-43-25-39(40-29-62-46(51-40)49-30(2)3)50-38-22-34(58-7)18-19-36(38)43/h8-11,14-15,18-19,22,25,29-30,32-33,35,37,41H,1,12-13,16-17,20-21,23-24,26-28H2,2-7H3,(H,49,51)(H,56,57)/t32-,35-,37-,41+,48-/m1/s1.

What are the key properties of [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid?

[(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid has a molecular weight of 885.08 g/mol, XLogP of 9.49, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid is sourced from PubChem (CID 58212647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).