benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C35H54ClNO7Si — CID 123258020

About benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123258020) has the molecular formula C35H54ClNO7Si and a molecular weight of 664.36 g/mol. Its IUPAC name is benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 123258020
• Molecular Formula: C35H54ClNO7Si
• Molecular Weight: 664.36 g/mol
• Exact Mass: 663.34
• IUPAC Name: benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(O)C(O[Si](C(C)C)(C(C)C)C(C)Cl)C(COCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C35H54ClNO7Si/c1-24(2)45(25(3)4,27(6)36)44-32(26(5)38)30(20-28-16-12-10-13-17-28)22-41-23-31(37-34(40)43-35(7,8)9)33(39)42-21-29-18-14-11-15-19-29/h10-19,24-27,30-32,38H,20-23H2,1-9H3,(H,37,40)
• InChIKey: ADJNQECVTBMNAJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.36
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123258020) is benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(O)C(O[Si](C(C)C)(C(C)C)C(C)Cl)C(COCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)Cc1ccccc1.

What is the InChIKey of benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is ADJNQECVTBMNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54ClNO7Si/c1-24(2)45(25(3)4,27(6)36)44-32(26(5)38)30(20-28-16-12-10-13-17-28)22-41-23-31(37-34(40)43-35(7,8)9)33(39)42-21-29-18-14-11-15-19-29/h10-19,24-27,30-32,38H,20-23H2,1-9H3,(H,37,40).

What are the key properties of benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 664.36 g/mol, XLogP of 7.20, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-benzyl-3-[1-chloroethyl-di(propan-2-yl)silyl]oxy-4-hydroxypentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123258020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).