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

C36H49NO5Si — CID 22876420

IUPAC(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H49NO5Si/c1-35(2,3)41-34(40)37-31(24-26-15-11-9-12-16-26)32(42-43(7,8)36(4,5)6)25-30(33(38)39)23-27-19-21-29(22-20-27)28-17-13-10-14-18-28/h9-22,30-32H,23-25H2,1-8H3,(H,37,40)(H,38,39)/t30-,31+,32+/m1/s1
InChIKeyWRSFSDLDIGZPIX-RTOKGZNSSA-N
MW603.88 g/mol
LogP8.51
Rot. Bonds12

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

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid (PubChem CID 22876420) has the molecular formula C36H49NO5Si and a molecular weight of 603.88 g/mol. Its IUPAC name is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid
PubChem CID22876420
Molecular FormulaC36H49NO5Si
Molecular Weight603.88 g/mol
Exact Mass603.34
IUPAC Name(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H49NO5Si/c1-35(2,3)41-34(40)37-31(24-26-15-11-9-12-16-26)32(42-43(7,8)36(4,5)6)25-30(33(38)39)23-27-19-21-29(22-20-27)28-17-13-10-14-18-28/h9-22,30-32H,23-25H2,1-8H3,(H,37,40)(H,38,39)/t30-,31+,32+/m1/s1
InChIKeyWRSFSDLDIGZPIX-RTOKGZNSSA-N
XLogP8.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.88
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid?
The IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid (CID 22876420) is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid.
What is the SMILES notation for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid?
The canonical SMILES for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid?
The InChIKey is WRSFSDLDIGZPIX-RTOKGZNSSA-N. The full InChI is InChI=1S/C36H49NO5Si/c1-35(2,3)41-34(40)37-31(24-26-15-11-9-12-16-26)32(42-43(7,8)36(4,5)6)25-30(33(38)39)23-27-19-21-29(22-20-27)28-17-13-10-14-18-28/h9-22,30-32H,23-25H2,1-8H3,(H,37,40)(H,38,39)/t30-,31+,32+/m1/s1.
What are the key properties of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid?
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid has a molecular weight of 603.88 g/mol, XLogP of 8.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylphenyl)methyl]hexanoic acid is sourced from PubChem (CID 22876420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).