[(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate

C28H50BrFN2O5Si — CID 171077316

IUPAC[(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate
SMILESCC(C)(CCC[C@@](C)(C(=O)[O-])c1cccc(Br)c1F)CO[Si](C)(C)C(C)(C)C.N[C@@H](CCCC[NH3+])C(=O)O
InChIInChI=1S/C22H36BrFO3Si.C6H14N2O2/c1-20(2,3)28(7,8)27-15-21(4,5)13-10-14-22(6,19(25)26)16-11-9-12-17(23)18(16)24;7-4-2-1-3-5(8)6(9)10/h9,11-12H,10,13-15H2,1-8H3,(H,25,26);5H,1-4,7-8H2,(H,9,10)/t22-;5-/m10/s1
InChIKeyZSFRHCQDDNIXDH-DYMWHFOISA-N
MW621.71 g/mol
LogP4.62
Rot. Bonds14

About [(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate

[(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate (PubChem CID 171077316) has the molecular formula C28H50BrFN2O5Si and a molecular weight of 621.71 g/mol. Its IUPAC name is [(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Name[(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate
PubChem CID171077316
Molecular FormulaC28H50BrFN2O5Si
Molecular Weight621.71 g/mol
Exact Mass620.27
IUPAC Name[(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate
SMILESCC(C)(CCC[C@@](C)(C(=O)[O-])c1cccc(Br)c1F)CO[Si](C)(C)C(C)(C)C.N[C@@H](CCCC[NH3+])C(=O)O
InChIInChI=1S/C22H36BrFO3Si.C6H14N2O2/c1-20(2,3)28(7,8)27-15-21(4,5)13-10-14-22(6,19(25)26)16-11-9-12-17(23)18(16)24;7-4-2-1-3-5(8)6(9)10/h9,11-12H,10,13-15H2,1-8H3,(H,25,26);5H,1-4,7-8H2,(H,9,10)/t22-;5-/m10/s1
InChIKeyZSFRHCQDDNIXDH-DYMWHFOISA-N
XLogP4.62
TPSA140.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.71
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
The IUPAC name of [(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate (CID 171077316) is [(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate.
What is the SMILES notation for [(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
The canonical SMILES for [(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate is CC(C)(CCC[C@@](C)(C(=O)[O-])c1cccc(Br)c1F)CO[Si](C)(C)C(C)(C)C.N[C@@H](CCCC[NH3+])C(=O)O.
What is the InChIKey of [(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
The InChIKey is ZSFRHCQDDNIXDH-DYMWHFOISA-N. The full InChI is InChI=1S/C22H36BrFO3Si.C6H14N2O2/c1-20(2,3)28(7,8)27-15-21(4,5)13-10-14-22(6,19(25)26)16-11-9-12-17(23)18(16)24;7-4-2-1-3-5(8)6(9)10/h9,11-12H,10,13-15H2,1-8H3,(H,25,26);5H,1-4,7-8H2,(H,9,10)/t22-;5-/m10/s1.
What are the key properties of [(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
[(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate has a molecular weight of 621.71 g/mol, XLogP of 4.62, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-amino-5-carboxypentyl]azanium;(2R)-2-(3-bromo-2-fluorophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate is sourced from PubChem (CID 171077316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).