(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

About (2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 71038156) has the molecular formula C30H43BrFNO5Si and a molecular weight of 624.66 g/mol. Its IUPAC name is (2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name	(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID	71038156
Molecular Formula	C30H43BrFNO5Si
Molecular Weight	624.66 g/mol
Exact Mass	623.21
IUPAC Name	(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILES	CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)[C@H](C[C@@H](Cc1ccccc1F)C(=O)O)O[Si](C)(C)C(C)(C)C
InChI	InChI=1S/C30H43BrFNO5Si/c1-29(2,3)37-28(36)33-25(17-20-13-15-23(31)16-14-20)26(38-39(7,8)30(4,5)6)19-22(27(34)35)18-21-11-9-10-12-24(21)32/h9-16,22,25-26H,17-19H2,1-8H3,(H,33,36)(H,34,35)/t22-,25+,26+/m1/s1
InChIKey	LCCHAWNRXXJYDO-RZFJZAQRSA-N
XLogP	7.75
TPSA	84.86 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 71038156) is (2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)[C@H](C[C@@H](Cc1ccccc1F)C(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is LCCHAWNRXXJYDO-RZFJZAQRSA-N. The full InChI is InChI=1S/C30H43BrFNO5Si/c1-29(2,3)37-28(36)33-25(17-20-13-15-23(31)16-14-20)26(38-39(7,8)30(4,5)6)19-22(27(34)35)18-21-11-9-10-12-24(21)32/h9-16,22,25-26H,17-19H2,1-8H3,(H,33,36)(H,34,35)/t22-,25+,26+/m1/s1.

What are the key properties of (2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 624.66 g/mol, XLogP of 7.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 71038156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).