butyl-[(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]phosphinic acid

C42H59N6O8PS — CID 88955041

About butyl-[(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]phosphinic acid

butyl-[(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]phosphinic acid (PubChem CID 88955041) has the molecular formula C42H59N6O8PS and a molecular weight of 839.01 g/mol. Its IUPAC name is butyl-[(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]phosphinic acid.

Molecular Properties

• Compound Name: butyl-[(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]phosphinic acid
• PubChem CID: 88955041
• Molecular Formula: C42H59N6O8PS
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.39
• IUPAC Name: butyl-[(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]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(NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)CCCC
• InChI: InChI=1S/C42H59N6O8PS/c1-9-11-18-57(52,53)42(22-26(42)10-2)47-37(49)34-20-29(23-48(34)38(50)36(41(5,6)7)46-40(51)56-27-14-12-13-15-27)55-35-21-32(33-24-58-39(45-33)43-25(3)4)44-31-19-28(54-8)16-17-30(31)35/h10,16-17,19,21,24-27,29,34,36H,2,9,11-15,18,20,22-23H2,1,3-8H3,(H,43,45)(H,46,51)(H,47,49)(H,52,53)/t26-,29-,34+,36?,42+/m1/s1
• InChIKey: CDPOSGNJDSUXIW-QHSKXTPVSA-N
• XLogP: 7.71
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	7.71
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 butyl-[(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]phosphinic acid?

The IUPAC name of butyl-[(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]phosphinic acid (CID 88955041) is butyl-[(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]phosphinic acid.

What is the SMILES notation for butyl-[(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]phosphinic acid?

The canonical SMILES for butyl-[(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]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(NC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)CCCC.

What is the InChIKey of butyl-[(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]phosphinic acid?

The InChIKey is CDPOSGNJDSUXIW-QHSKXTPVSA-N. The full InChI is InChI=1S/C42H59N6O8PS/c1-9-11-18-57(52,53)42(22-26(42)10-2)47-37(49)34-20-29(23-48(34)38(50)36(41(5,6)7)46-40(51)56-27-14-12-13-15-27)55-35-21-32(33-24-58-39(45-33)43-25(3)4)44-31-19-28(54-8)16-17-30(31)35/h10,16-17,19,21,24-27,29,34,36H,2,9,11-15,18,20,22-23H2,1,3-8H3,(H,43,45)(H,46,51)(H,47,49)(H,52,53)/t26-,29-,34+,36?,42+/m1/s1.

What are the key properties of butyl-[(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]phosphinic acid?

butyl-[(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]phosphinic acid has a molecular weight of 839.01 g/mol, XLogP of 7.71, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[(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]phosphinic acid is sourced from PubChem (CID 88955041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).