ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen

C41H55N5O8 — CID 143405054

About ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen

ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen (PubChem CID 143405054) has the molecular formula C41H55N5O8 and a molecular weight of 745.92 g/mol. Its IUPAC name is ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen
• PubChem CID: 143405054
• Molecular Formula: C41H55N5O8
• Molecular Weight: 745.92 g/mol
• Exact Mass: 745.41
• IUPAC Name: ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen
• SMILES: C=CCCCCN(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)CC1C=C.[H][H].[H][H]
• InChI: InChI=1S/C41H51N5O8.2H2/c1-8-11-12-16-21-46(44-38(49)54-40(4,5)6)39(50)45-26-30(23-34(45)36(47)43-41(25-28(41)9-2)37(48)52-10-3)53-35-24-32(27-17-14-13-15-18-27)42-33-22-29(51-7)19-20-31(33)35;;/h8-9,13-15,17-20,22,24,28,30,34H,1-2,10-12,16,21,23,25-26H2,3-7H3,(H,43,47)(H,44,49);2*1H/t28?,30-,34+,41-;;/m1../s1
• InChIKey: XGCYASLWBFLNAI-GADRYCLTSA-N
• XLogP: 7.07
• TPSA: 148.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.92
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen?

The IUPAC name of ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen (CID 143405054) is ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen.

What is the SMILES notation for ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen?

The canonical SMILES for ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen is C=CCCCCN(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)CC1C=C.[H][H].[H][H].

What is the InChIKey of ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen?

The InChIKey is XGCYASLWBFLNAI-GADRYCLTSA-N. The full InChI is InChI=1S/C41H51N5O8.2H2/c1-8-11-12-16-21-46(44-38(49)54-40(4,5)6)39(50)45-26-30(23-34(45)36(47)43-41(25-28(41)9-2)37(48)52-10-3)53-35-24-32(27-17-14-13-15-18-27)42-33-22-29(51-7)19-20-31(33)35;;/h8-9,13-15,17-20,22,24,28,30,34H,1-2,10-12,16,21,23,25-26H2,3-7H3,(H,43,47)(H,44,49);2*1H/t28?,30-,34+,41-;;/m1../s1.

What are the key properties of ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen?

ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen has a molecular weight of 745.92 g/mol, XLogP of 7.07, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R)-2-ethenyl-1-[[(2S,4R)-1-[hex-5-enyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 143405054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).