trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate

C35H45N3O6Si — CID 164771640

About trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate

trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 164771640) has the molecular formula C35H45N3O6Si and a molecular weight of 631.85 g/mol. Its IUPAC name is trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 164771640
• Molecular Formula: C35H45N3O6Si
• Molecular Weight: 631.85 g/mol
• Exact Mass: 631.31
• IUPAC Name: trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[Si](C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C35H45N3O6Si/c1-35(2,3)43-34(42)37-29(22-26-16-10-7-11-17-26)32(40)38(24-28-20-14-9-15-21-28)25-31(39)36-30(33(41)44-45(4,5)6)23-27-18-12-8-13-19-27/h7-21,29-30H,22-25H2,1-6H3,(H,36,39)(H,37,42)/t29-,30-/m0/s1
• InChIKey: SFRLQWDSKGAZEI-KYJUHHDHSA-N
• XLogP: 5.26
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.85
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
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 trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 164771640) is trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[Si](C)(C)C)Cc1ccccc1.

What is the InChIKey of trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is SFRLQWDSKGAZEI-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H45N3O6Si/c1-35(2,3)43-34(42)37-29(22-26-16-10-7-11-17-26)32(40)38(24-28-20-14-9-15-21-28)25-31(39)36-30(33(41)44-45(4,5)6)23-27-18-12-8-13-19-27/h7-21,29-30H,22-25H2,1-6H3,(H,36,39)(H,37,42)/t29-,30-/m0/s1.

What are the key properties of trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?

trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 631.85 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 164771640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).