6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

C31H44N4O11 — CID 178093637

IUPAC6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(C)CC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(NC(=O)CCNC(=O)C(CN)N2C(=O)CC(C(C)C)C2=O)c1
InChIInChI=1S/C31H44N4O11/c1-16(2)9-27(39)44-15-18-5-6-23(45-28-12-19(36)11-24(46-28)31(42)43)21(10-18)34-25(37)7-8-33-29(40)22(14-32)35-26(38)13-20(17(3)4)30(35)41/h5-6,10,16-17,19-20,22,24,28,36H,7-9,11-15,32H2,1-4H3,(H,33,40)(H,34,37)(H,42,43)
InChIKeyUWZSHEAZWIDLRU-UHFFFAOYSA-N
MW648.71 g/mol
LogP0.91
Rot. Bonds15

About 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 178093637) has the molecular formula C31H44N4O11 and a molecular weight of 648.71 g/mol. Its IUPAC name is 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID178093637
Molecular FormulaC31H44N4O11
Molecular Weight648.71 g/mol
Exact Mass648.30
IUPAC Name6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(C)CC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(NC(=O)CCNC(=O)C(CN)N2C(=O)CC(C(C)C)C2=O)c1
InChIInChI=1S/C31H44N4O11/c1-16(2)9-27(39)44-15-18-5-6-23(45-28-12-19(36)11-24(46-28)31(42)43)21(10-18)34-25(37)7-8-33-29(40)22(14-32)35-26(38)13-20(17(3)4)30(35)41/h5-6,10,16-17,19-20,22,24,28,36H,7-9,11-15,32H2,1-4H3,(H,33,40)(H,34,37)(H,42,43)
InChIKeyUWZSHEAZWIDLRU-UHFFFAOYSA-N
XLogP0.91
TPSA223.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-[[methyl-[2-[methyl(propan-2-yloxycarbonyl)amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 165158135
(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 144831446
6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 170739047
[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate
CID 163235312
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,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
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
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 171804662
6-[2-[3-[(2-aminoacetyl)amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-butyl-4-hydroxy-2,2-dimethylbutanamide;ethane;3-methylpent-1-ene;2-methylpropane
CID 145375025
4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid
CID 171804388

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 178093637) is 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(C)CC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(NC(=O)CCNC(=O)C(CN)N2C(=O)CC(C(C)C)C2=O)c1.
What is the InChIKey of 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is UWZSHEAZWIDLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O11/c1-16(2)9-27(39)44-15-18-5-6-23(45-28-12-19(36)11-24(46-28)31(42)43)21(10-18)34-25(37)7-8-33-29(40)22(14-32)35-26(38)13-20(17(3)4)30(35)41/h5-6,10,16-17,19-20,22,24,28,36H,7-9,11-15,32H2,1-4H3,(H,33,40)(H,34,37)(H,42,43).
What are the key properties of 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 648.71 g/mol, XLogP of 0.91, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 178093637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).