acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate

C37H61N5O9 — CID 142833448

About acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate

acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate (PubChem CID 142833448) has the molecular formula C37H61N5O9 and a molecular weight of 719.92 g/mol. Its IUPAC name is acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate
• PubChem CID: 142833448
• Molecular Formula: C37H61N5O9
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.45
• IUPAC Name: acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate
• SMILES: C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2ccnc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(N)=O)C[C@H]1C=C.CC=O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H47N5O7.C2H4O.H2O.4H2/c1-7-9-10-11-12-13-26(38-33(44)47-34(3,4)5)31(42)40-21-24(19-28(40)30(41)39-35(32(36)43)20-22(35)8-2)46-29-16-17-37-27-18-23(45-6)14-15-25(27)29;1-2-3;;;;;/h7-8,14-18,22,24,26,28H,1-2,9-13,19-21H2,3-6H3,(H2,36,43)(H,38,44)(H,39,41);2H,1H3;1H2;4*1H/t22-,24-,26+,28+,35-;;;;;;/m1....../s1
• InChIKey: ZAVGFDSPBADYOC-RIRBLJTESA-N
• XLogP: 4.53
• TPSA: 210.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate?

The IUPAC name of acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate (CID 142833448) is acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate.

What is the SMILES notation for acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate?

The canonical SMILES for acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2ccnc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(N)=O)C[C@H]1C=C.CC=O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate?

The InChIKey is ZAVGFDSPBADYOC-RIRBLJTESA-N. The full InChI is InChI=1S/C35H47N5O7.C2H4O.H2O.4H2/c1-7-9-10-11-12-13-26(38-33(44)47-34(3,4)5)31(42)40-21-24(19-28(40)30(41)39-35(32(36)43)20-22(35)8-2)46-29-16-17-37-27-18-23(45-6)14-15-25(27)29;1-2-3;;;;;/h7-8,14-18,22,24,26,28H,1-2,9-13,19-21H2,3-6H3,(H2,36,43)(H,38,44)(H,39,41);2H,1H3;1H2;4*1H/t22-,24-,26+,28+,35-;;;;;;/m1....../s1.

What are the key properties of acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate?

acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate has a molecular weight of 719.92 g/mol, XLogP of 4.53, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate;molecular hydrogen;hydrate is sourced from PubChem (CID 142833448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).