(2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C46H82N2O11 — CID 101256459

IUPAC(2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)NCCCCCCO[C@@]2(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O2)c1
InChIInChI=1S/C46H82N2O11/c1-3-5-7-9-11-13-15-17-20-24-28-56-37-31-36(32-38(33-37)57-29-25-21-18-16-14-12-10-8-6-4-2)44(53)48-27-23-19-22-26-30-58-46(45(54)55)34-39(50)41(47)43(59-46)42(52)40(51)35-49/h31-33,39-43,49-52H,3-30,34-35,47H2,1-2H3,(H,48,53)(H,54,55)/t39-,40+,41+,42+,43+,46-/m0/s1
InChIKeyBCIJPMHJBYCQLP-CCFHSWMLSA-N
MW839.16 g/mol
LogP7.56
Rot. Bonds37

About (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 101256459) has the molecular formula C46H82N2O11 and a molecular weight of 839.16 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID101256459
Molecular FormulaC46H82N2O11
Molecular Weight839.16 g/mol
Exact Mass838.59
IUPAC Name(2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)NCCCCCCO[C@@]2(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O2)c1
InChIInChI=1S/C46H82N2O11/c1-3-5-7-9-11-13-15-17-20-24-28-56-37-31-36(32-38(33-37)57-29-25-21-18-16-14-12-10-8-6-4-2)44(53)48-27-23-19-22-26-30-58-46(45(54)55)34-39(50)41(47)43(59-46)42(52)40(51)35-49/h31-33,39-43,49-52H,3-30,34-35,47H2,1-2H3,(H,48,53)(H,54,55)/t39-,40+,41+,42+,43+,46-/m0/s1
InChIKeyBCIJPMHJBYCQLP-CCFHSWMLSA-N
XLogP7.56
TPSA210.26 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500839.16
LogP ≤ 57.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102333462
(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68640681
(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175058181
3,5-di(tetradecoxy)-N-(3-triethoxysilylpropyl)benzamide
CID 101491478
(5R,6S)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59331138
4-butoxy-N-hexadecylbenzamide
CID 4936106
3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide
CID 102473803
3,5-diamino-N-hexadecylbenzamide
CID 54469516
methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 20695384
2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide
CID 90399327
(2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118466997

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 101256459) is (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)NCCCCCCO[C@@]2(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O2)c1.
What is the InChIKey of (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is BCIJPMHJBYCQLP-CCFHSWMLSA-N. The full InChI is InChI=1S/C46H82N2O11/c1-3-5-7-9-11-13-15-17-20-24-28-56-37-31-36(32-38(33-37)57-29-25-21-18-16-14-12-10-8-6-4-2)44(53)48-27-23-19-22-26-30-58-46(45(54)55)34-39(50)41(47)43(59-46)42(52)40(51)35-49/h31-33,39-43,49-52H,3-30,34-35,47H2,1-2H3,(H,48,53)(H,54,55)/t39-,40+,41+,42+,43+,46-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 839.16 g/mol, XLogP of 7.56, 37 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-amino-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 101256459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).