[(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid

C44H55N6O8PS — CID 88955097

About [(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid

[(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid (PubChem CID 88955097) has the molecular formula C44H55N6O8PS and a molecular weight of 859.00 g/mol. Its IUPAC name is [(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid
• PubChem CID: 88955097
• Molecular Formula: C44H55N6O8PS
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.35
• IUPAC Name: [(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic 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(NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)c1ccccc1
• InChI: InChI=1S/C44H55N6O8PS/c1-8-27-23-44(27,59(54,55)31-16-10-9-11-17-31)49-39(51)36-21-30(24-50(36)40(52)38(43(4,5)6)48-42(53)58-28-14-12-13-15-28)57-37-22-34(35-25-60-41(47-35)45-26(2)3)46-33-20-29(56-7)18-19-32(33)37/h8-11,16-20,22,25-28,30,36,38H,1,12-15,21,23-24H2,2-7H3,(H,45,47)(H,48,53)(H,49,51)(H,54,55)/t27-,30-,36+,38?,44+/m1/s1
• InChIKey: SBJPDDPMUOQPSE-FSNKQYBUSA-N
• XLogP: 7.23
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.00
LogP ≤ 5	7.23
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-[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]-phenylphosphinic acid?

The IUPAC name of [(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid (CID 88955097) is [(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid.

What is the SMILES notation for [(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid?

The canonical SMILES for [(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic 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(NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)c1ccccc1.

What is the InChIKey of [(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid?

The InChIKey is SBJPDDPMUOQPSE-FSNKQYBUSA-N. The full InChI is InChI=1S/C44H55N6O8PS/c1-8-27-23-44(27,59(54,55)31-16-10-9-11-17-31)49-39(51)36-21-30(24-50(36)40(52)38(43(4,5)6)48-42(53)58-28-14-12-13-15-28)57-37-22-34(35-25-60-41(47-35)45-26(2)3)46-33-20-29(56-7)18-19-32(33)37/h8-11,16-20,22,25-28,30,36,38H,1,12-15,21,23-24H2,2-7H3,(H,45,47)(H,48,53)(H,49,51)(H,54,55)/t27-,30-,36+,38?,44+/m1/s1.

What are the key properties of [(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid?

[(1S,2S)-1-[[(2S,4R)-1-[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]-phenylphosphinic acid has a molecular weight of 859.00 g/mol, XLogP of 7.23, 14 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-[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]-phenylphosphinic acid is sourced from PubChem (CID 88955097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).