benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate

C45H57N3O6Si — CID 59706043

About benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate

benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate (PubChem CID 59706043) has the molecular formula C45H57N3O6Si and a molecular weight of 764.05 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate.

Molecular Properties

• Compound Name: benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
• PubChem CID: 59706043
• Molecular Formula: C45H57N3O6Si
• Molecular Weight: 764.05 g/mol
• Exact Mass: 763.40
• IUPAC Name: benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
• SMILES: CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C45H57N3O6Si/c1-32(2)30-40(47-42(50)39(46-34(4)49)29-28-35-20-12-8-13-21-35)43(51)48-41(44(52)53-31-36-22-14-9-15-23-36)33(3)54-55(45(5,6)7,37-24-16-10-17-25-37)38-26-18-11-19-27-38/h8-27,32-33,39-41H,28-31H2,1-7H3,(H,46,49)(H,47,50)(H,48,51)/t33-,39-,40-,41-/m0/s1
• InChIKey: KEOKDQYNBNCVTL-CBZYVIQQSA-N
• XLogP: 5.85
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.05
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate?

The IUPAC name of benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate (CID 59706043) is benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate.

What is the SMILES notation for benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate?

The canonical SMILES for benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate is CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate?

The InChIKey is KEOKDQYNBNCVTL-CBZYVIQQSA-N. The full InChI is InChI=1S/C45H57N3O6Si/c1-32(2)30-40(47-42(50)39(46-34(4)49)29-28-35-20-12-8-13-21-35)43(51)48-41(44(52)53-31-36-22-14-9-15-23-36)33(3)54-55(45(5,6)7,37-24-16-10-17-25-37)38-26-18-11-19-27-38/h8-27,32-33,39-41H,28-31H2,1-7H3,(H,46,49)(H,47,50)(H,48,51)/t33-,39-,40-,41-/m0/s1.

What are the key properties of benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate?

benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate has a molecular weight of 764.05 g/mol, XLogP of 5.85, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate is sourced from PubChem (CID 59706043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).