1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate

C38H38N2O8 — CID 56982286

About 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate

1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate (PubChem CID 56982286) has the molecular formula C38H38N2O8 and a molecular weight of 650.73 g/mol. Its IUPAC name is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate
• PubChem CID: 56982286
• Molecular Formula: C38H38N2O8
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.26
• IUPAC Name: 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate
• SMILES: COC(=O)C=Cc1ccccc1C(=O)N[C@@H](CCCC(=O)OCc1ccccc1)C(=O)O[C@H](CC(N)=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C38H38N2O8/c1-46-35(42)21-20-29-13-7-8-15-32(29)37(44)40-33(16-9-17-36(43)47-25-26-10-3-2-4-11-26)38(45)48-31(24-34(39)41)23-27-18-19-28-12-5-6-14-30(28)22-27/h2-8,10-15,18-22,31,33H,9,16-17,23-25H2,1H3,(H2,39,41)(H,40,44)/t31-,33-/m0/s1
• InChIKey: FNQNRPYHJZBOCZ-WEZIJMHWSA-N
• XLogP: 5.07
• TPSA: 151.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate?

The IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate (CID 56982286) is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate.

What is the SMILES notation for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate?

The canonical SMILES for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate is COC(=O)C=Cc1ccccc1C(=O)N[C@@H](CCCC(=O)OCc1ccccc1)C(=O)O[C@H](CC(N)=O)Cc1ccc2ccccc2c1.

What is the InChIKey of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate?

The InChIKey is FNQNRPYHJZBOCZ-WEZIJMHWSA-N. The full InChI is InChI=1S/C38H38N2O8/c1-46-35(42)21-20-29-13-7-8-15-32(29)37(44)40-33(16-9-17-36(43)47-25-26-10-3-2-4-11-26)38(45)48-31(24-34(39)41)23-27-18-19-28-12-5-6-14-30(28)22-27/h2-8,10-15,18-22,31,33H,9,16-17,23-25H2,1H3,(H2,39,41)(H,40,44)/t31-,33-/m0/s1.

What are the key properties of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate?

1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate has a molecular weight of 650.73 g/mol, XLogP of 5.07, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]hexanedioate is sourced from PubChem (CID 56982286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).