benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate

C32H51N3O6Si — CID 134836509

About benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate

benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate (PubChem CID 134836509) has the molecular formula C32H51N3O6Si and a molecular weight of 601.86 g/mol. Its IUPAC name is benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate
• PubChem CID: 134836509
• Molecular Formula: C32H51N3O6Si
• Molecular Weight: 601.86 g/mol
• Exact Mass: 601.35
• IUPAC Name: benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate
• SMILES: CC[Si](C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C)(CC)CC
• InChI: InChI=1S/C32H51N3O6Si/c1-11-42(12-2,13-3)21-17-20-25(34-30(39)41-32(8,9)10)28(37)33-23(4)27(36)35-26(31(5,6)7)29(38)40-22-24-18-15-14-16-19-24/h14-16,18-19,23,25-26H,11-13,20,22H2,1-10H3,(H,33,37)(H,34,39)(H,35,36)/t23-,25-,26+/m0/s1
• InChIKey: FYROQWSJDKSRAQ-AYRHNUGRSA-N
• XLogP: 5.10
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.86
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate?

The IUPAC name of benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate (CID 134836509) is benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate.

What is the SMILES notation for benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate?

The canonical SMILES for benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate is CC[Si](C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)(C)C)(CC)CC.

What is the InChIKey of benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate?

The InChIKey is FYROQWSJDKSRAQ-AYRHNUGRSA-N. The full InChI is InChI=1S/C32H51N3O6Si/c1-11-42(12-2,13-3)21-17-20-25(34-30(39)41-32(8,9)10)28(37)33-23(4)27(36)35-26(31(5,6)7)29(38)40-22-24-18-15-14-16-19-24/h14-16,18-19,23,25-26H,11-13,20,22H2,1-10H3,(H,33,37)(H,34,39)(H,35,36)/t23-,25-,26+/m0/s1.

What are the key properties of benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate?

benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate has a molecular weight of 601.86 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilylpent-4-ynoyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 134836509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).