[3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

C28H42N2O11S — CID 140909401

IUPAC[3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
SMILESC=CS(=O)(=O)CCCCCC(=O)NCCC(=O)Nc1cc(COC(=O)C(C)(C)C)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H42N2O11S/c1-5-42(37,38)14-8-6-7-9-22(32)29-13-12-23(33)30-19-15-18(16-40-27(36)28(2,3)4)10-11-21(19)41-26-25(35)24(34)20(31)17-39-26/h5,10-11,15,20,24-26,31,34-35H,1,6-9,12-14,16-17H2,2-4H3,(H,29,32)(H,30,33)/t20-,24+,25-,26+/m1/s1
InChIKeyNRIPLUBTGJUNOE-ZFILCQGISA-N
MW614.71 g/mol
LogP1.16
Rot. Bonds15

About [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

[3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 140909401) has the molecular formula C28H42N2O11S and a molecular weight of 614.71 g/mol. Its IUPAC name is [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
PubChem CID140909401
Molecular FormulaC28H42N2O11S
Molecular Weight614.71 g/mol
Exact Mass614.25
IUPAC Name[3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
SMILESC=CS(=O)(=O)CCCCCC(=O)NCCC(=O)Nc1cc(COC(=O)C(C)(C)C)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H42N2O11S/c1-5-42(37,38)14-8-6-7-9-22(32)29-13-12-23(33)30-19-15-18(16-40-27(36)28(2,3)4)10-11-21(19)41-26-25(35)24(34)20(31)17-39-26/h5,10-11,15,20,24-26,31,34-35H,1,6-9,12-14,16-17H2,2-4H3,(H,29,32)(H,30,33)/t20-,24+,25-,26+/m1/s1
InChIKeyNRIPLUBTGJUNOE-ZFILCQGISA-N
XLogP1.16
TPSA197.79 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[3-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 140909389
bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 159923877
bis(carbon dioxide);[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate;[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 157332701
6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-(6-ethenylsulfanylhexanoylamino)propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 170739047
pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate
CID 162077923
(5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
CID 145416654
(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
[4-[(2S,3R,4S,5R,6R)-4-formyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-(hexanoylamino)propanoylamino]phenyl]methyl acetate
CID 167245043
[4-[(2R,3R,4R,5R)-4,5-dihydroxy-3-methyloxan-2-yl]oxy-3-(2,2-dimethylpropyl)phenyl]methyl 2,2-dimethylpropanoate
CID 157332702
(2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 160806211
[(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate
CID 157133170
(2S,3S,4S,5R,6S)-6-[2-[3-(butanoylamino)propanoylamino]-4-propylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166799703

Frequently Asked Questions

What is the IUPAC name of [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (CID 140909401) is [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is C=CS(=O)(=O)CCCCCC(=O)NCCC(=O)Nc1cc(COC(=O)C(C)(C)C)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is NRIPLUBTGJUNOE-ZFILCQGISA-N. The full InChI is InChI=1S/C28H42N2O11S/c1-5-42(37,38)14-8-6-7-9-22(32)29-13-12-23(33)30-19-15-18(16-40-27(36)28(2,3)4)10-11-21(19)41-26-25(35)24(34)20(31)17-39-26/h5,10-11,15,20,24-26,31,34-35H,1,6-9,12-14,16-17H2,2-4H3,(H,29,32)(H,30,33)/t20-,24+,25-,26+/m1/s1.
What are the key properties of [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
[3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 614.71 g/mol, XLogP of 1.16, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 140909401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).