(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide

C36H48N2O10 — CID 503799

IUPAC(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide
SMILESC=CCOC[C@@H]1CC(NC(=O)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]2CO[C@H](COCC=C)C2)CO1
InChIInChI=1S/C36H48N2O10/c1-3-15-43-23-29-17-27(21-45-29)37-35(41)33(47-19-25-11-7-5-8-12-25)31(39)32(40)34(48-20-26-13-9-6-10-14-26)36(42)38-28-18-30(46-22-28)24-44-16-4-2/h3-14,27-34,39-40H,1-2,15-24H2,(H,37,41)(H,38,42)/t27-,28?,29-,30-,31+,32+,33+,34+/m0/s1
InChIKeyXKFFOYGHNKSLLI-YEWWNNNASA-N
MW668.78 g/mol
LogP1.83
Rot. Bonds21

About (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide

(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide (PubChem CID 503799) has the molecular formula C36H48N2O10 and a molecular weight of 668.78 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide
PubChem CID503799
Molecular FormulaC36H48N2O10
Molecular Weight668.78 g/mol
Exact Mass668.33
IUPAC Name(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide
SMILESC=CCOC[C@@H]1CC(NC(=O)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]2CO[C@H](COCC=C)C2)CO1
InChIInChI=1S/C36H48N2O10/c1-3-15-43-23-29-17-27(21-45-29)37-35(41)33(47-19-25-11-7-5-8-12-25)31(39)32(40)34(48-20-26-13-9-6-10-14-26)36(42)38-28-18-30(46-22-28)24-44-16-4-2/h3-14,27-34,39-40H,1-2,15-24H2,(H,37,41)(H,38,42)/t27-,28?,29-,30-,31+,32+,33+,34+/m0/s1
InChIKeyXKFFOYGHNKSLLI-YEWWNNNASA-N
XLogP1.83
TPSA154.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.78
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide?
The IUPAC name of (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide (CID 503799) is (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide.
What is the SMILES notation for (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide?
The canonical SMILES for (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide is C=CCOC[C@@H]1CC(NC(=O)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)C(=O)N[C@@H]2CO[C@H](COCC=C)C2)CO1.
What is the InChIKey of (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide?
The InChIKey is XKFFOYGHNKSLLI-YEWWNNNASA-N. The full InChI is InChI=1S/C36H48N2O10/c1-3-15-43-23-29-17-27(21-45-29)37-35(41)33(47-19-25-11-7-5-8-12-25)31(39)32(40)34(48-20-26-13-9-6-10-14-26)36(42)38-28-18-30(46-22-28)24-44-16-4-2/h3-14,27-34,39-40H,1-2,15-24H2,(H,37,41)(H,38,42)/t27-,28?,29-,30-,31+,32+,33+,34+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide?
(2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide has a molecular weight of 668.78 g/mol, XLogP of 1.83, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis(phenylmethoxy)-N-[(3S,5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]-N'-[(5S)-5-(prop-2-enoxymethyl)oxolan-3-yl]hexanediamide is sourced from PubChem (CID 503799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).