(2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide

C39H44N2O6 — CID 71485198

IUPAC(2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C39H44N2O6/c42-38(33-22-13-23-40-33)41-35-37(45-26-31-18-9-3-10-19-31)36(44-25-30-16-7-2-8-17-30)34(28-43-24-29-14-5-1-6-15-29)47-39(35)46-27-32-20-11-4-12-21-32/h1-12,14-21,33-37,39-40H,13,22-28H2,(H,41,42)/t33-,34+,35+,36+,37+,39+/m0/s1
InChIKeyCKRVNPPSADJEIN-CFDVCCJCSA-N
MW636.79 g/mol
LogP5.55
Rot. Bonds15

About (2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 71485198) has the molecular formula C39H44N2O6 and a molecular weight of 636.79 g/mol. Its IUPAC name is (2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide
PubChem CID71485198
Molecular FormulaC39H44N2O6
Molecular Weight636.79 g/mol
Exact Mass636.32
IUPAC Name(2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C39H44N2O6/c42-38(33-22-13-23-40-33)41-35-37(45-26-31-18-9-3-10-19-31)36(44-25-30-16-7-2-8-17-30)34(28-43-24-29-14-5-1-6-15-29)47-39(35)46-27-32-20-11-4-12-21-32/h1-12,14-21,33-37,39-40H,13,22-28H2,(H,41,42)/t33-,34+,35+,36+,37+,39+/m0/s1
InChIKeyCKRVNPPSADJEIN-CFDVCCJCSA-N
XLogP5.55
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
N-[(2S,4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91612903
N-[(4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146030326
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 11104904
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate
CID 102400274

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide (CID 71485198) is (2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide is O=C(N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is CKRVNPPSADJEIN-CFDVCCJCSA-N. The full InChI is InChI=1S/C39H44N2O6/c42-38(33-22-13-23-40-33)41-35-37(45-26-31-18-9-3-10-19-31)36(44-25-30-16-7-2-8-17-30)34(28-43-24-29-14-5-1-6-15-29)47-39(35)46-27-32-20-11-4-12-21-32/h1-12,14-21,33-37,39-40H,13,22-28H2,(H,41,42)/t33-,34+,35+,36+,37+,39+/m0/s1.
What are the key properties of (2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 636.79 g/mol, XLogP of 5.55, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71485198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).