benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate

C29H49N3O9Si — CID 101368595

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate (PubChem CID 101368595) has the molecular formula C29H49N3O9Si and a molecular weight of 611.81 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate
• PubChem CID: 101368595
• Molecular Formula: C29H49N3O9Si
• Molecular Weight: 611.81 g/mol
• Exact Mass: 611.32
• IUPAC Name: benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate
• SMILES: CCO[Si](CCCNC(=O)CCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)(OCC)OCC
• InChI: InChI=1S/C29H49N3O9Si/c1-7-38-42(39-8-2,40-9-3)21-13-19-30-26(34)18-20-31-25(33)17-16-24(32-28(36)41-29(4,5)6)27(35)37-22-23-14-11-10-12-15-23/h10-12,14-15,24H,7-9,13,16-22H2,1-6H3,(H,30,34)(H,31,33)(H,32,36)/t24-/m0/s1
• InChIKey: UFTLRODDCWEBJD-DEOSSOPVSA-N
• XLogP: 3.46
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.81
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate?

The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate (CID 101368595) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate.

What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate?

The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate is CCO[Si](CCCNC(=O)CCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)(OCC)OCC.

What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate?

The InChIKey is UFTLRODDCWEBJD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H49N3O9Si/c1-7-38-42(39-8-2,40-9-3)21-13-19-30-26(34)18-20-31-25(33)17-16-24(32-28(36)41-29(4,5)6)27(35)37-22-23-14-11-10-12-15-23/h10-12,14-15,24H,7-9,13,16-22H2,1-6H3,(H,30,34)(H,31,33)(H,32,36)/t24-/m0/s1.

What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate?

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate has a molecular weight of 611.81 g/mol, XLogP of 3.46, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate is sourced from PubChem (CID 101368595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).