(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C33H46N4O14 — CID 166711416

IUPAC(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)NCCOCCOCCO)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C33H46N4O14/c38-13-15-48-17-16-47-14-11-35-33(46)49-21-22-5-6-25(50-31-20-23(39)19-26(51-31)32(44)45)24(18-22)36-28(41)9-10-34-27(40)4-2-1-3-12-37-29(42)7-8-30(37)43/h5-8,18,23,26,31,38-39H,1-4,9-17,19-21H2,(H,34,40)(H,35,46)(H,36,41)(H,44,45)/t23-,26-,31+/m0/s1
InChIKeyAMNHXOLEIBSKQU-VUYJIWGASA-N
MW722.74 g/mol
LogP0.20
Rot. Bonds23

About (2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 166711416) has the molecular formula C33H46N4O14 and a molecular weight of 722.74 g/mol. Its IUPAC name is (2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID166711416
Molecular FormulaC33H46N4O14
Molecular Weight722.74 g/mol
Exact Mass722.30
IUPAC Name(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)NCCOCCOCCO)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C33H46N4O14/c38-13-15-48-17-16-47-14-11-35-33(46)49-21-22-5-6-25(50-31-20-23(39)19-26(51-31)32(44)45)24(18-22)36-28(41)9-10-34-27(40)4-2-1-3-12-37-29(42)7-8-30(37)43/h5-8,18,23,26,31,38-39H,1-4,9-17,19-21H2,(H,34,40)(H,35,46)(H,36,41)(H,44,45)/t23-,26-,31+/m0/s1
InChIKeyAMNHXOLEIBSKQU-VUYJIWGASA-N
XLogP0.20
TPSA248.59 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.74
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171065691
(2S,4S)-6-[2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[[(3S)-3-methylpiperazine-1-carbonyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 177314733
(2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166966480
(3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122596605
6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 176950287
6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 170739047
(2S,3S,4S,5R,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 161289372
(3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155043289
6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166923183
(2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 158478430
6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59816527
6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane
CID 145416134

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 166711416) is (2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is O=C(CCCCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)NCCOCCOCCO)ccc1O[C@H]1C[C@@H](O)C[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is AMNHXOLEIBSKQU-VUYJIWGASA-N. The full InChI is InChI=1S/C33H46N4O14/c38-13-15-48-17-16-47-14-11-35-33(46)49-21-22-5-6-25(50-31-20-23(39)19-26(51-31)32(44)45)24(18-22)36-28(41)9-10-34-27(40)4-2-1-3-12-37-29(42)7-8-30(37)43/h5-8,18,23,26,31,38-39H,1-4,9-17,19-21H2,(H,34,40)(H,35,46)(H,36,41)(H,44,45)/t23-,26-,31+/m0/s1.
What are the key properties of (2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 722.74 g/mol, XLogP of 0.20, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166711416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).