(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

C35H35NO7 — CID 126961874

IUPAC(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H35NO7/c37-34(38)31-33(42-24-28-17-9-3-10-18-28)32(41-23-27-15-7-2-8-16-27)30(40-22-26-13-5-1-6-14-26)21-36(31)35(39)43-25-29-19-11-4-12-20-29/h1-20,30-33H,21-25H2,(H,37,38)/t30-,31-,32+,33+/m0/s1
InChIKeyJYSUTUGPADGGDO-UYEZAFAQSA-N
MW581.67 g/mol
LogP5.85
Rot. Bonds12

About (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (PubChem CID 126961874) has the molecular formula C35H35NO7 and a molecular weight of 581.67 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
PubChem CID126961874
Molecular FormulaC35H35NO7
Molecular Weight581.67 g/mol
Exact Mass581.24
IUPAC Name(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C35H35NO7/c37-34(38)31-33(42-24-28-17-9-3-10-18-28)32(41-23-27-15-7-2-8-16-27)30(40-22-26-13-5-1-6-14-26)21-36(31)35(39)43-25-29-19-11-4-12-20-29/h1-20,30-33H,21-25H2,(H,37,38)/t30-,31-,32+,33+/m0/s1
InChIKeyJYSUTUGPADGGDO-UYEZAFAQSA-N
XLogP5.85
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-phenyl-ethyl)-methyl-carbamoyl]-3,4-dihydroxy-pentanoyl}-methyl-amino)-3-phenyl-propionic acid
CID 44367226
methyl 2-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-methylamino]-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]-methylamino]-3-phenylpropanoate
CID 44367227
6-Deoxy-6-(butyl((phenylmethoxy)carbonyl)amino)-1,3,4,5-tetrakis-O-(phenylmethyl)-L-tagatose
CID 165341056
(2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one
CID 134948877
(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 14351696
benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-methylhexanoyl]amino]propanoate
CID 58018259
benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate
CID 58018270
benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
CID 89120711
(2S,3S,4S)-5-carbamoyloxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 11103341
(4S)-4-benzyl-3-[(2S,3S,4S,5S,6R,7S,8S)-3-hydroxy-4-methoxy-2,6,8-trimethyl-5,7,9-tris(phenylmethoxy)nonanoyl]-1,3-oxazolidin-2-one
CID 11556719
(2S,3S,4S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 25191684
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (CID 126961874) is (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The InChIKey is JYSUTUGPADGGDO-UYEZAFAQSA-N. The full InChI is InChI=1S/C35H35NO7/c37-34(38)31-33(42-24-28-17-9-3-10-18-28)32(41-23-27-15-7-2-8-16-27)30(40-22-26-13-5-1-6-14-26)21-36(31)35(39)43-25-29-19-11-4-12-20-29/h1-20,30-33H,21-25H2,(H,37,38)/t30-,31-,32+,33+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid has a molecular weight of 581.67 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 126961874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).