1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate

C43H41N3O6 — CID 57012856

About 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate

1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate (PubChem CID 57012856) has the molecular formula C43H41N3O6 and a molecular weight of 695.82 g/mol. Its IUPAC name is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate
• PubChem CID: 57012856
• Molecular Formula: C43H41N3O6
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.30
• IUPAC Name: 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate
• SMILES: CCC[C@@H](C(=O)OCc1ccccc1NC(=O)c1cn(Cc2ccccc2)c2ccccc12)C(=O)O[C@H](CC(N)=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C43H41N3O6/c1-2-12-36(43(50)52-34(25-40(44)47)24-30-21-22-31-15-6-7-16-32(31)23-30)42(49)51-28-33-17-8-10-19-38(33)45-41(48)37-27-46(26-29-13-4-3-5-14-29)39-20-11-9-18-35(37)39/h3-11,13-23,27,34,36H,2,12,24-26,28H2,1H3,(H2,44,47)(H,45,48)/t34-,36-/m0/s1
• InChIKey: BLWLCJJKGIPLAJ-GIWKVKTRSA-N
• XLogP: 7.58
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate?

The IUPAC name of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate (CID 57012856) is 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate.

What is the SMILES notation for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate?

The canonical SMILES for 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate is CCC[C@@H](C(=O)OCc1ccccc1NC(=O)c1cn(Cc2ccccc2)c2ccccc12)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] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate?

The InChIKey is BLWLCJJKGIPLAJ-GIWKVKTRSA-N. The full InChI is InChI=1S/C43H41N3O6/c1-2-12-36(43(50)52-34(25-40(44)47)24-30-21-22-31-15-6-7-16-32(31)23-30)42(49)51-28-33-17-8-10-19-38(33)45-41(48)37-27-46(26-29-13-4-3-5-14-29)39-20-11-9-18-35(37)39/h3-11,13-23,27,34,36H,2,12,24-26,28H2,1H3,(H2,44,47)(H,45,48)/t34-,36-/m0/s1.

What are the key properties of 1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate?

1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate has a molecular weight of 695.82 g/mol, XLogP of 7.58, 15 rotatable bonds, 2 hydrogen bond donors, and 7 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] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate is sourced from PubChem (CID 57012856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).