(2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide

C44H49NO8 — CID 59226810

IUPAC(2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide
SMILESCON(C)C(=O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(O)(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C44H49NO8/c1-45(48-2)43(46)41(52-31-38-24-14-6-15-25-38)40(51-30-37-22-12-5-13-23-37)42(53-32-39-26-16-7-17-27-39)44(47,33-49-28-35-18-8-3-9-19-35)34-50-29-36-20-10-4-11-21-36/h3-27,40-42,47H,28-34H2,1-2H3/t40-,41-,42+/m1/s1
InChIKeyBIGIYLDERIRBNT-UJYRSYRGSA-N
MW719.88 g/mol
LogP6.93
Rot. Bonds22

About (2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide

(2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide (PubChem CID 59226810) has the molecular formula C44H49NO8 and a molecular weight of 719.88 g/mol. Its IUPAC name is (2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide.

Molecular Properties

Compound Name(2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide
PubChem CID59226810
Molecular FormulaC44H49NO8
Molecular Weight719.88 g/mol
Exact Mass719.35
IUPAC Name(2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide
SMILESCON(C)C(=O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(O)(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C44H49NO8/c1-45(48-2)43(46)41(52-31-38-24-14-6-15-25-38)40(51-30-37-22-12-5-13-23-37)42(53-32-39-26-16-7-17-27-39)44(47,33-49-28-35-18-8-3-9-19-35)34-50-29-36-20-10-4-11-21-36/h3-27,40-42,47H,28-34H2,1-2H3/t40-,41-,42+/m1/s1
InChIKeyBIGIYLDERIRBNT-UJYRSYRGSA-N
XLogP6.93
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide?
The IUPAC name of (2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide (CID 59226810) is (2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide.
What is the SMILES notation for (2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide?
The canonical SMILES for (2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide is CON(C)C(=O)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(O)(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of (2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide?
The InChIKey is BIGIYLDERIRBNT-UJYRSYRGSA-N. The full InChI is InChI=1S/C44H49NO8/c1-45(48-2)43(46)41(52-31-38-24-14-6-15-25-38)40(51-30-37-22-12-5-13-23-37)42(53-32-39-26-16-7-17-27-39)44(47,33-49-28-35-18-8-3-9-19-35)34-50-29-36-20-10-4-11-21-36/h3-27,40-42,47H,28-34H2,1-2H3/t40-,41-,42+/m1/s1.
What are the key properties of (2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide?
(2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide has a molecular weight of 719.88 g/mol, XLogP of 6.93, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-hydroxy-N-methoxy-N-methyl-2,3,4,6-tetrakis(phenylmethoxy)-5-(phenylmethoxymethyl)hexanamide is sourced from PubChem (CID 59226810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).