4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid

C26H54N2O8Si3 — CID 58381784

IUPAC4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid
SMILESCCN(CC(C)C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CC(C)CN(CC)C(=O)CCC(=O)O)C(=O)CCC(=O)O
InChIInChI=1S/C26H54N2O8Si3/c1-11-27(23(29)13-15-25(31)32)17-21(3)19-37(5,6)35-39(9,10)36-38(7,8)20-22(4)18-28(12-2)24(30)14-16-26(33)34/h21-22H,11-20H2,1-10H3,(H,31,32)(H,33,34)
InChIKeyNLCNJCBXHBZRFW-UHFFFAOYSA-N
MW606.98 g/mol
LogP4.83
Rot. Bonds20

About 4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid

4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid (PubChem CID 58381784) has the molecular formula C26H54N2O8Si3 and a molecular weight of 606.98 g/mol. Its IUPAC name is 4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid
PubChem CID58381784
Molecular FormulaC26H54N2O8Si3
Molecular Weight606.98 g/mol
Exact Mass606.32
IUPAC Name4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid
SMILESCCN(CC(C)C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CC(C)CN(CC)C(=O)CCC(=O)O)C(=O)CCC(=O)O
InChIInChI=1S/C26H54N2O8Si3/c1-11-27(23(29)13-15-25(31)32)17-21(3)19-37(5,6)35-39(9,10)36-38(7,8)20-22(4)18-28(12-2)24(30)14-16-26(33)34/h21-22H,11-20H2,1-10H3,(H,31,32)(H,33,34)
InChIKeyNLCNJCBXHBZRFW-UHFFFAOYSA-N
XLogP4.83
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.98
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid (CID 58381784) is 4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid is CCN(CC(C)C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CC(C)CN(CC)C(=O)CCC(=O)O)C(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid?
The InChIKey is NLCNJCBXHBZRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O8Si3/c1-11-27(23(29)13-15-25(31)32)17-21(3)19-37(5,6)35-39(9,10)36-38(7,8)20-22(4)18-28(12-2)24(30)14-16-26(33)34/h21-22H,11-20H2,1-10H3,(H,31,32)(H,33,34).
What are the key properties of 4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid?
4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid has a molecular weight of 606.98 g/mol, XLogP of 4.83, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[[[3-[3-carboxypropanoyl(ethyl)amino]-2-methylpropyl]-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 58381784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).