[[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate

C43H59N6O11PS — CID 88954990

About [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate

[[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate (PubChem CID 88954990) has the molecular formula C43H59N6O11PS and a molecular weight of 899.02 g/mol. Its IUPAC name is [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate.

Molecular Properties

• Compound Name: [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate
• PubChem CID: 88954990
• Molecular Formula: C43H59N6O11PS
• Molecular Weight: 899.02 g/mol
• Exact Mass: 898.37
• IUPAC Name: [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)P(C)(=O)OCOC(=O)OCC
• InChI: InChI=1S/C43H59N6O11PS/c1-10-26-21-43(26,61(9,54)58-24-57-41(53)56-11-2)48-37(50)34-19-29(22-49(34)38(51)36(42(5,6)7)47-40(52)60-27-14-12-13-15-27)59-35-20-32(33-23-62-39(46-33)44-25(3)4)45-31-18-28(55-8)16-17-30(31)35/h10,16-18,20,23,25-27,29,34,36H,1,11-15,19,21-22,24H2,2-9H3,(H,44,46)(H,47,52)(H,48,50)/t26-,29-,34?,36?,43+,61?/m1/s1
• InChIKey: OLLVBBSHJLPEMW-HXVMVCJKSA-N
• XLogP: 7.69
• TPSA: 205.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.02
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate?

The IUPAC name of [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate (CID 88954990) is [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate.

What is the SMILES notation for [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate?

The canonical SMILES for [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate is C=C[C@@H]1C[C@]1(NC(=O)C1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)P(C)(=O)OCOC(=O)OCC.

What is the InChIKey of [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate?

The InChIKey is OLLVBBSHJLPEMW-HXVMVCJKSA-N. The full InChI is InChI=1S/C43H59N6O11PS/c1-10-26-21-43(26,61(9,54)58-24-57-41(53)56-11-2)48-37(50)34-19-29(22-49(34)38(51)36(42(5,6)7)47-40(52)60-27-14-12-13-15-27)59-35-20-32(33-23-62-39(46-33)44-25(3)4)45-31-18-28(55-8)16-17-30(31)35/h10,16-18,20,23,25-27,29,34,36H,1,11-15,19,21-22,24H2,2-9H3,(H,44,46)(H,47,52)(H,48,50)/t26-,29-,34?,36?,43+,61?/m1/s1.

What are the key properties of [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate?

[[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate has a molecular weight of 899.02 g/mol, XLogP of 7.69, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S,2S)-1-[[(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]-methylphosphoryl]oxymethyl ethyl carbonate is sourced from PubChem (CID 88954990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).