3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid

C31H47N3O11S — CID 145416789

IUPAC3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid
SMILESCCC(=O)NCCCCCC(=O)NC(CS(=O)O)C(=O)NCCCCc1cc(OC2CC(O)CC(C=O)O2)ccc1COC(C)=O
InChIInChI=1S/C31H47N3O11S/c1-3-28(38)32-13-7-4-5-10-29(39)34-27(20-46(41)42)31(40)33-14-8-6-9-22-15-25(12-11-23(22)19-43-21(2)36)44-30-17-24(37)16-26(18-35)45-30/h11-12,15,18,24,26-27,30,37H,3-10,13-14,16-17,19-20H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,41,42)
InChIKeyXEZVFESSKZFZRN-UHFFFAOYSA-N
MW669.79 g/mol
LogP1.43
Rot. Bonds21

About 3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid

3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid (PubChem CID 145416789) has the molecular formula C31H47N3O11S and a molecular weight of 669.79 g/mol. Its IUPAC name is 3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid
PubChem CID145416789
Molecular FormulaC31H47N3O11S
Molecular Weight669.79 g/mol
Exact Mass669.29
IUPAC Name3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid
SMILESCCC(=O)NCCCCCC(=O)NC(CS(=O)O)C(=O)NCCCCc1cc(OC2CC(O)CC(C=O)O2)ccc1COC(C)=O
InChIInChI=1S/C31H47N3O11S/c1-3-28(38)32-13-7-4-5-10-29(39)34-27(20-46(41)42)31(40)33-14-8-6-9-22-15-25(12-11-23(22)19-43-21(2)36)44-30-17-24(37)16-26(18-35)45-30/h11-12,15,18,24,26-27,30,37H,3-10,13-14,16-17,19-20H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,41,42)
InChIKeyXEZVFESSKZFZRN-UHFFFAOYSA-N
XLogP1.43
TPSA206.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.79
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
6-[4-(carbamoyloxymethyl)-3-[3-[[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]-3-sulfopropanoyl]amino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166923468
[5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-2-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methyl formate;methanol
CID 145416671
[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate
CID 166778102
[4-[(4S)-4-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(propanoylamino)propanoylamino]phenyl]methyl acetate
CID 163235312
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[4-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-sulfopropanoyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146174327
6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 146428303
[2-[[(2S)-4-formyl-6-hydroxy-1,3-dioxan-2-yl]oxy]-4-[4-[[2-[(3S)-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]acetyl]amino]butyl]phenyl]methyl carbamate
CID 166778044
6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145415855
acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane
CID 145098407
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 121390446

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid?
The IUPAC name of 3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid (CID 145416789) is 3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid?
The canonical SMILES for 3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid is CCC(=O)NCCCCCC(=O)NC(CS(=O)O)C(=O)NCCCCc1cc(OC2CC(O)CC(C=O)O2)ccc1COC(C)=O.
What is the InChIKey of 3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid?
The InChIKey is XEZVFESSKZFZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O11S/c1-3-28(38)32-13-7-4-5-10-29(39)34-27(20-46(41)42)31(40)33-14-8-6-9-22-15-25(12-11-23(22)19-43-21(2)36)44-30-17-24(37)16-26(18-35)45-30/h11-12,15,18,24,26-27,30,37H,3-10,13-14,16-17,19-20H2,1-2H3,(H,32,38)(H,33,40)(H,34,39)(H,41,42).
What are the key properties of 3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid?
3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid has a molecular weight of 669.79 g/mol, XLogP of 1.43, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(acetyloxymethyl)-5-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]butylamino]-3-oxo-2-[6-(propanoylamino)hexanoylamino]propane-1-sulfinic acid is sourced from PubChem (CID 145416789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).