[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate

C39H57N4O8P — CID 143750324

About [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate

[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate (PubChem CID 143750324) has the molecular formula C39H57N4O8P and a molecular weight of 740.88 g/mol. Its IUPAC name is [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate
• PubChem CID: 143750324
• Molecular Formula: C39H57N4O8P
• Molecular Weight: 740.88 g/mol
• Exact Mass: 740.39
• IUPAC Name: [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(C)O.O.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C39H49N4O7P.H2O.3H2/c1-7-25-22-39(25,51(6)47)42-35(44)32-20-28(23-43(32)36(45)34(38(2,3)4)41-37(46)50-26-15-11-12-16-26)49-33-21-30(24-13-9-8-10-14-24)40-31-19-27(48-5)17-18-29(31)33;;;;/h7-10,13-14,17-19,21,25-26,28,32,34,47H,1,11-12,15-16,20,22-23H2,2-6H3,(H,41,46)(H,42,44);1H2;3*1H/t25-,28-,32+,34-,39+,51?;;;;/m1..../s1
• InChIKey: IRIBQIDELQOKSH-QCIKDZPYSA-N
• XLogP: 6.29
• TPSA: 170.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.88
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate?

The IUPAC name of [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate (CID 143750324) is [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate.

What is the SMILES notation for [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate?

The canonical SMILES for [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)P(C)O.O.[H][H].[H][H].[H][H].

What is the InChIKey of [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate?

The InChIKey is IRIBQIDELQOKSH-QCIKDZPYSA-N. The full InChI is InChI=1S/C39H49N4O7P.H2O.3H2/c1-7-25-22-39(25,51(6)47)42-35(44)32-20-28(23-43(32)36(45)34(38(2,3)4)41-37(46)50-26-15-11-12-16-26)49-33-21-30(24-13-9-8-10-14-24)40-31-19-27(48-5)17-18-29(31)33;;;;/h7-10,13-14,17-19,21,25-26,28,32,34,47H,1,11-12,15-16,20,22-23H2,2-6H3,(H,41,46)(H,42,44);1H2;3*1H/t25-,28-,32+,34-,39+,51?;;;;/m1..../s1.

What are the key properties of [(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate?

[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate has a molecular weight of 740.88 g/mol, XLogP of 6.29, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinous acid;molecular hydrogen;hydrate is sourced from PubChem (CID 143750324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).