cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate

C41H49N5O9 — CID 68612635

About cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate

cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 68612635) has the molecular formula C41H49N5O9 and a molecular weight of 755.87 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 68612635
• Molecular Formula: C41H49N5O9
• Molecular Weight: 755.87 g/mol
• Exact Mass: 755.35
• IUPAC Name: cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@]1(C(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)[C@H](CNC(=O)C=CC)NC(=O)OC(C)(C)C)C[C@]1(N)C(=O)OCC
• InChI: InChI=1S/C41H49N5O9/c1-8-14-34(47)43-22-31(45-38(51)55-39(4,5)6)36(49)46-23-27(20-32(46)35(48)40(9-2)24-41(40,42)37(50)53-10-3)54-33-21-29(25-15-12-11-13-16-25)44-30-19-26(52-7)17-18-28(30)33/h8-9,11-19,21,27,31-32H,2,10,20,22-24,42H2,1,3-7H3,(H,43,47)(H,45,51)/t27-,31+,32+,40+,41+/m1/s1
• InChIKey: BETKDGQHWHQPMT-XPCOKXRSSA-N
• XLogP: 4.25
• TPSA: 188.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.87
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate (CID 68612635) is cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@]1(C(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2C(=O)[C@H](CNC(=O)C=CC)NC(=O)OC(C)(C)C)C[C@]1(N)C(=O)OCC.

What is the InChIKey of cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is BETKDGQHWHQPMT-XPCOKXRSSA-N. The full InChI is InChI=1S/C41H49N5O9/c1-8-14-34(47)43-22-31(45-38(51)55-39(4,5)6)36(49)46-23-27(20-32(46)35(48)40(9-2)24-41(40,42)37(50)53-10-3)54-33-21-29(25-15-12-11-13-16-25)44-30-19-26(52-7)17-18-28(30)33/h8-9,11-19,21,27,31-32H,2,10,20,22-24,42H2,1,3-7H3,(H,43,47)(H,45,51)/t27-,31+,32+,40+,41+/m1/s1.

What are the key properties of cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate?

cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 755.87 g/mol, XLogP of 4.25, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cis-ethyl (1R,2S)-1-amino-2-[(2S,4R)-1-[(2S)-3-(but-2-enoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 68612635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).