[(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-(2-fluorophenyl)ethyl]phosphinic acid

C48H60FN4O8PS — CID 58212740

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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]phosphinic acid (PubChem CID 58212740) has the molecular formula C48H60FN4O8PS and a molecular weight of 903.07 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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]phosphinic acid
• PubChem CID: 58212740
• Molecular Formula: C48H60FN4O8PS
• Molecular Weight: 903.07 g/mol
• Exact Mass: 902.39
• 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-(2-fluorophenyl)ethyl]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)CCc1ccccc1F
• InChI: InChI=1S/C48H60FN4O8PS/c1-8-31-25-48(31,62(57,58)20-19-30-13-9-12-16-37(30)49)26-42(54)41-22-34(27-53(41)45(56)36(47(4,5)6)23-44(55)61-32-14-10-11-15-32)60-43-24-39(40-28-63-46(52-40)50-29(2)3)51-38-21-33(59-7)17-18-35(38)43/h8-9,12-13,16-18,21,24,28-29,31-32,34,36,41H,1,10-11,14-15,19-20,22-23,25-27H2,2-7H3,(H,50,52)(H,57,58)/t31-,34-,36-,41+,48-/m1/s1
• InChIKey: NCMCTNIPLAPYQH-FCSDLLHXSA-N
• XLogP: 9.63
• TPSA: 157.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.07
LogP ≤ 5	9.63
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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]phosphinic acid (CID 58212740) 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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]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)CCc1ccccc1F.

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-(2-fluorophenyl)ethyl]phosphinic acid?

The InChIKey is NCMCTNIPLAPYQH-FCSDLLHXSA-N. The full InChI is InChI=1S/C48H60FN4O8PS/c1-8-31-25-48(31,62(57,58)20-19-30-13-9-12-16-37(30)49)26-42(54)41-22-34(27-53(41)45(56)36(47(4,5)6)23-44(55)61-32-14-10-11-15-32)60-43-24-39(40-28-63-46(52-40)50-29(2)3)51-38-21-33(59-7)17-18-35(38)43/h8-9,12-13,16-18,21,24,28-29,31-32,34,36,41H,1,10-11,14-15,19-20,22-23,25-27H2,2-7H3,(H,50,52)(H,57,58)/t31-,34-,36-,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-(2-fluorophenyl)ethyl]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-(2-fluorophenyl)ethyl]phosphinic acid has a molecular weight of 903.07 g/mol, XLogP of 9.63, 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-(2-fluorophenyl)ethyl]phosphinic acid is sourced from PubChem (CID 58212740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).