[[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate

C43H55N4O11P — CID 143750404

About [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate

[[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate (PubChem CID 143750404) has the molecular formula C43H55N4O11P and a molecular weight of 834.90 g/mol. Its IUPAC name is [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate.

Molecular Properties

• Compound Name: [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate
• PubChem CID: 143750404
• Molecular Formula: C43H55N4O11P
• Molecular Weight: 834.90 g/mol
• Exact Mass: 834.36
• IUPAC Name: [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(C)(=O)OCOC(=O)OCC
• InChI: InChI=1S/C43H55N4O11P/c1-8-28-24-43(28,59(7,52)56-26-55-41(51)54-9-2)46-38(48)35-22-31(25-47(35)39(49)37(42(3,4)5)45-40(50)58-29-17-13-14-18-29)57-36-23-33(27-15-11-10-12-16-27)44-34-21-30(53-6)19-20-32(34)36/h8,10-12,15-16,19-21,23,28-29,31,35,37H,1,9,13-14,17-18,22,24-26H2,2-7H3,(H,45,50)(H,46,48)/t28-,31?,35+,37-,43+,59?/m1/s1
• InChIKey: LUEMDVMHPIRXQP-IMWIXLMBSA-N
• XLogP: 7.42
• TPSA: 180.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.90
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate?

The IUPAC name of [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate (CID 143750404) is [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate.

What is the SMILES notation for [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate?

The canonical SMILES for [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(C)(=O)OCOC(=O)OCC.

What is the InChIKey of [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate?

The InChIKey is LUEMDVMHPIRXQP-IMWIXLMBSA-N. The full InChI is InChI=1S/C43H55N4O11P/c1-8-28-24-43(28,59(7,52)56-26-55-41(51)54-9-2)46-38(48)35-22-31(25-47(35)39(49)37(42(3,4)5)45-40(50)58-29-17-13-14-18-29)57-36-23-33(27-15-11-10-12-16-27)44-34-21-30(53-6)19-20-32(34)36/h8,10-12,15-16,19-21,23,28-29,31,35,37H,1,9,13-14,17-18,22,24-26H2,2-7H3,(H,45,50)(H,46,48)/t28-,31?,35+,37-,43+,59?/m1/s1.

What are the key properties of [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate?

[[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate has a molecular weight of 834.90 g/mol, XLogP of 7.42, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphoryl]oxymethyl ethyl carbonate is sourced from PubChem (CID 143750404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).