6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid

C35H37N5O13S3 — CID 89232650

IUPAC6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid
SMILESCOC(=O)[C@H](COCc1cccc(OCC(COS(=O)(=O)c2ccc(C)cc2)OC(C)=O)c1)NC(=O)Cn1cc(COc2ccc3nc(S(=O)O)sc3c2)nn1
InChIInChI=1S/C35H37N5O13S3/c1-22-7-10-29(11-8-22)56(46,47)52-20-28(53-23(2)41)19-51-26-6-4-5-24(13-26)17-49-21-31(34(43)48-3)36-33(42)16-40-15-25(38-39-40)18-50-27-9-12-30-32(14-27)54-35(37-30)55(44)45/h4-15,28,31H,16-21H2,1-3H3,(H,36,42)(H,44,45)/t28?,31-/m0/s1
InChIKeyNYGVRQOKJFZIBY-JFINJBMXSA-N
MW831.90 g/mol
LogP2.95
Rot. Bonds20

About 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid

6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid (PubChem CID 89232650) has the molecular formula C35H37N5O13S3 and a molecular weight of 831.90 g/mol. Its IUPAC name is 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid.

Molecular Properties

Compound Name6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid
PubChem CID89232650
Molecular FormulaC35H37N5O13S3
Molecular Weight831.90 g/mol
Exact Mass831.15
IUPAC Name6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid
SMILESCOC(=O)[C@H](COCc1cccc(OCC(COS(=O)(=O)c2ccc(C)cc2)OC(C)=O)c1)NC(=O)Cn1cc(COc2ccc3nc(S(=O)O)sc3c2)nn1
InChIInChI=1S/C35H37N5O13S3/c1-22-7-10-29(11-8-22)56(46,47)52-20-28(53-23(2)41)19-51-26-6-4-5-24(13-26)17-49-21-31(34(43)48-3)36-33(42)16-40-15-25(38-39-40)18-50-27-9-12-30-32(14-27)54-35(37-30)55(44)45/h4-15,28,31H,16-21H2,1-3H3,(H,36,42)(H,44,45)/t28?,31-/m0/s1
InChIKeyNYGVRQOKJFZIBY-JFINJBMXSA-N
XLogP2.95
TPSA233.66 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.90
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid with MolForge

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Related Compounds

methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate
CID 87689774
(2S)-2-[[2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]acetyl]amino]-2-methyl-3-[[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methoxy]propanoic acid
CID 87565995
methyl 3-[4-[1-acetyloxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyphenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate
CID 87689919
3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid
CID 74398769
methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate
CID 57482746
[(2R)-4-[2-[3-[[2-carboxy-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentoxy]methyl]phenoxy]ethylamino]-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 59552508
carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide
CID 158210326
2-[4-[(3-methylphenoxy)methyl]triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 100830161
(2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid
CID 162087271
2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid
CID 59552592
(2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid
CID 59552644
(2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid
CID 159231829

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid?
The IUPAC name of 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid (CID 89232650) is 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid.
What is the SMILES notation for 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid?
The canonical SMILES for 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid is COC(=O)[C@H](COCc1cccc(OCC(COS(=O)(=O)c2ccc(C)cc2)OC(C)=O)c1)NC(=O)Cn1cc(COc2ccc3nc(S(=O)O)sc3c2)nn1.
What is the InChIKey of 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid?
The InChIKey is NYGVRQOKJFZIBY-JFINJBMXSA-N. The full InChI is InChI=1S/C35H37N5O13S3/c1-22-7-10-29(11-8-22)56(46,47)52-20-28(53-23(2)41)19-51-26-6-4-5-24(13-26)17-49-21-31(34(43)48-3)36-33(42)16-40-15-25(38-39-40)18-50-27-9-12-30-32(14-27)54-35(37-30)55(44)45/h4-15,28,31H,16-21H2,1-3H3,(H,36,42)(H,44,45)/t28?,31-/m0/s1.
What are the key properties of 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid?
6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid has a molecular weight of 831.90 g/mol, XLogP of 2.95, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid is sourced from PubChem (CID 89232650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).