[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid

C45H56FN6O8PS — CID 57394773

About [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid

[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid (PubChem CID 57394773) has the molecular formula C45H56FN6O8PS and a molecular weight of 891.02 g/mol. Its IUPAC name is [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid
• PubChem CID: 57394773
• Molecular Formula: C45H56FN6O8PS
• Molecular Weight: 891.02 g/mol
• Exact Mass: 890.36
• IUPAC Name: [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccc(F)cc1
• InChI: InChI=1S/C45H56FN6O8PS/c1-8-28-22-45(28,61(56,57)24-27-13-15-29(46)16-14-27)51-40(53)37-20-32(23-52(37)41(54)39(44(4,5)6)50-43(55)60-30-11-9-10-12-30)59-38-21-35(36-25-62-42(49-36)47-26(2)3)48-34-19-31(58-7)17-18-33(34)38/h8,13-19,21,25-26,28,30,32,37,39H,1,9-12,20,22-24H2,2-7H3,(H,47,49)(H,50,55)(H,51,53)(H,56,57)/t28-,32-,37+,39-,45+/m1/s1
• InChIKey: QETNAAJHUPZZQB-FEAUTSJBSA-N
• XLogP: 8.25
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.02
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
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 [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid (CID 57394773) is [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid.

What is the SMILES notation for [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid?

The canonical SMILES for [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccc(F)cc1.

What is the InChIKey of [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid?

The InChIKey is QETNAAJHUPZZQB-FEAUTSJBSA-N. The full InChI is InChI=1S/C45H56FN6O8PS/c1-8-28-22-45(28,61(56,57)24-27-13-15-29(46)16-14-27)51-40(53)37-20-32(23-52(37)41(54)39(44(4,5)6)50-43(55)60-30-11-9-10-12-30)59-38-21-35(36-25-62-42(49-36)47-26(2)3)48-34-19-31(58-7)17-18-33(34)38/h8,13-19,21,25-26,28,30,32,37,39H,1,9-12,20,22-24H2,2-7H3,(H,47,49)(H,50,55)(H,51,53)(H,56,57)/t28-,32-,37+,39-,45+/m1/s1.

What are the key properties of [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid?

[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid has a molecular weight of 891.02 g/mol, XLogP of 8.25, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-[(4-fluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 57394773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).