6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C32H47N3O11 — CID 166154343

IUPAC6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(=O)NCCNC(=O)CCCCCN(C)C(=O)CC(C)(C)CC=O)c1
InChIInChI=1S/C32H47N3O11/c1-21(37)44-20-22-9-10-25(45-29-18-23(38)17-26(46-29)31(42)43)24(16-22)30(41)34-13-12-33-27(39)8-6-5-7-14-35(4)28(40)19-32(2,3)11-15-36/h9-10,15-16,23,26,29,38H,5-8,11-14,17-20H2,1-4H3,(H,33,39)(H,34,41)(H,42,43)
InChIKeyVKSRHYFJNRQUNQ-UHFFFAOYSA-N
MW649.74 g/mol
LogP1.95
Rot. Bonds19

About 6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 166154343) has the molecular formula C32H47N3O11 and a molecular weight of 649.74 g/mol. Its IUPAC name is 6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID166154343
Molecular FormulaC32H47N3O11
Molecular Weight649.74 g/mol
Exact Mass649.32
IUPAC Name6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(=O)NCCNC(=O)CCCCCN(C)C(=O)CC(C)(C)CC=O)c1
InChIInChI=1S/C32H47N3O11/c1-21(37)44-20-22-9-10-25(45-29-18-23(38)17-26(46-29)31(42)43)24(16-22)30(41)34-13-12-33-27(39)8-6-5-7-14-35(4)28(40)19-32(2,3)11-15-36/h9-10,15-16,23,26,29,38H,5-8,11-14,17-20H2,1-4H3,(H,33,39)(H,34,41)(H,42,43)
InChIKeyVKSRHYFJNRQUNQ-UHFFFAOYSA-N
XLogP1.95
TPSA197.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.74
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166154318
(2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 167162990
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
CID 170738509
6-[4-[4-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]butyl]-2-(2,2-dimethylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145098359
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 167163062
6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 170739047
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106
6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145415855
(2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 167244900
6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane
CID 145416134
(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
6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145317469

Frequently Asked Questions

What is the IUPAC name of 6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 166154343) is 6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(=O)NCCNC(=O)CCCCCN(C)C(=O)CC(C)(C)CC=O)c1.
What is the InChIKey of 6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is VKSRHYFJNRQUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O11/c1-21(37)44-20-22-9-10-25(45-29-18-23(38)17-26(46-29)31(42)43)24(16-22)30(41)34-13-12-33-27(39)8-6-5-7-14-35(4)28(40)19-32(2,3)11-15-36/h9-10,15-16,23,26,29,38H,5-8,11-14,17-20H2,1-4H3,(H,33,39)(H,34,41)(H,42,43).
What are the key properties of 6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 649.74 g/mol, XLogP of 1.95, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166154343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).