(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine

C25H45NOSi2 — CID 15530571

IUPAC(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine
SMILESCCC[C@@H](C#C[Si](C)(C)C)[C@H](NCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H45NOSi2/c1-11-15-23(18-19-28(6,7)8)24(26-20-22-16-13-12-14-17-22)21(2)27-29(9,10)25(3,4)5/h12-14,16-17,21,23-24,26H,11,15,20H2,1-10H3/t21-,23+,24-/m1/s1
InChIKeyZQAPBYSYBXZFKA-YFNKSVMNSA-N
MW431.81 g/mol
LogP6.85
Rot. Bonds9

About (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine

(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine (PubChem CID 15530571) has the molecular formula C25H45NOSi2 and a molecular weight of 431.81 g/mol. Its IUPAC name is (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine.

Molecular Properties

Compound Name(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine
PubChem CID15530571
Molecular FormulaC25H45NOSi2
Molecular Weight431.81 g/mol
Exact Mass431.30
IUPAC Name(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine
SMILESCCC[C@@H](C#C[Si](C)(C)C)[C@H](NCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H45NOSi2/c1-11-15-23(18-19-28(6,7)8)24(26-20-22-16-13-12-14-17-22)21(2)27-29(9,10)25(3,4)5/h12-14,16-17,21,23-24,26H,11,15,20H2,1-10H3/t21-,23+,24-/m1/s1
InChIKeyZQAPBYSYBXZFKA-YFNKSVMNSA-N
XLogP6.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine?
The IUPAC name of (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine (CID 15530571) is (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine.
What is the SMILES notation for (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine?
The canonical SMILES for (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine is CCC[C@@H](C#C[Si](C)(C)C)[C@H](NCc1ccccc1)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine?
The InChIKey is ZQAPBYSYBXZFKA-YFNKSVMNSA-N. The full InChI is InChI=1S/C25H45NOSi2/c1-11-15-23(18-19-28(6,7)8)24(26-20-22-16-13-12-14-17-22)21(2)27-29(9,10)25(3,4)5/h12-14,16-17,21,23-24,26H,11,15,20H2,1-10H3/t21-,23+,24-/m1/s1.
What are the key properties of (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine?
(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine has a molecular weight of 431.81 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine is sourced from PubChem (CID 15530571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).