[(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]-[(2,2,2-trifluoroethylamino)methyl]phosphinic acid

C41H55F3N7O8PS — CID 59682456

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]-[(2,2,2-trifluoroethylamino)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]-[(2,2,2-trifluoroethylamino)methyl]phosphinic acid (PubChem CID 59682456) has the molecular formula C41H55F3N7O8PS and a molecular weight of 893.97 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]-[(2,2,2-trifluoroethylamino)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]-[(2,2,2-trifluoroethylamino)methyl]phosphinic acid
• PubChem CID: 59682456
• Molecular Formula: C41H55F3N7O8PS
• Molecular Weight: 893.97 g/mol
• Exact Mass: 893.35
• 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]-[(2,2,2-trifluoroethylamino)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)CNCC(F)(F)F
• InChI: InChI=1S/C41H55F3N7O8PS/c1-8-24-18-40(24,60(55,56)22-45-21-41(42,43)44)50-35(52)32-16-27(19-51(32)36(53)34(39(4,5)6)49-38(54)59-25-11-9-10-12-25)58-33-17-30(31-20-61-37(48-31)46-23(2)3)47-29-15-26(57-7)13-14-28(29)33/h8,13-15,17,20,23-25,27,32,34,45H,1,9-12,16,18-19,21-22H2,2-7H3,(H,46,48)(H,49,54)(H,50,52)(H,55,56)/t24-,27-,32+,34-,40+/m1/s1
• InChIKey: DRXKPVJICRTCFJ-QWSBEYTMSA-N
• XLogP: 7.02
• TPSA: 193.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.97
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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]-[(2,2,2-trifluoroethylamino)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]-[(2,2,2-trifluoroethylamino)methyl]phosphinic acid (CID 59682456) 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]-[(2,2,2-trifluoroethylamino)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]-[(2,2,2-trifluoroethylamino)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]-[(2,2,2-trifluoroethylamino)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)CNCC(F)(F)F.

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]-[(2,2,2-trifluoroethylamino)methyl]phosphinic acid?

The InChIKey is DRXKPVJICRTCFJ-QWSBEYTMSA-N. The full InChI is InChI=1S/C41H55F3N7O8PS/c1-8-24-18-40(24,60(55,56)22-45-21-41(42,43)44)50-35(52)32-16-27(19-51(32)36(53)34(39(4,5)6)49-38(54)59-25-11-9-10-12-25)58-33-17-30(31-20-61-37(48-31)46-23(2)3)47-29-15-26(57-7)13-14-28(29)33/h8,13-15,17,20,23-25,27,32,34,45H,1,9-12,16,18-19,21-22H2,2-7H3,(H,46,48)(H,49,54)(H,50,52)(H,55,56)/t24-,27-,32+,34-,40+/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]-[(2,2,2-trifluoroethylamino)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]-[(2,2,2-trifluoroethylamino)methyl]phosphinic acid has a molecular weight of 893.97 g/mol, XLogP of 7.02, 16 rotatable bonds, 5 hydrogen bond donors, and 12 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]-[(2,2,2-trifluoroethylamino)methyl]phosphinic acid is sourced from PubChem (CID 59682456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).