2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid

C19H21N9O6S2 — CID 135149889

IUPAC2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid
SMILESNCCS(=O)(=O)c1ccc(-c2cccc3[nH]c(CC(N)C(=O)O)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C19H21N9O6S2/c20-6-7-35(31,32)13-5-4-9(15(17(13)36(22,33)34)18-25-27-28-26-18)10-2-1-3-12-16(10)24-14(23-12)8-11(21)19(29)30/h1-5,11H,6-8,20-21H2,(H,23,24)(H,29,30)(H2,22,33,34)(H,25,26,27,28)
InChIKeyJRJSJNNSWHKFNI-UHFFFAOYSA-N
MW535.57 g/mol
LogP-1.26
Rot. Bonds9

About 2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid

2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid (PubChem CID 135149889) has the molecular formula C19H21N9O6S2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid
PubChem CID135149889
Molecular FormulaC19H21N9O6S2
Molecular Weight535.57 g/mol
Exact Mass535.11
IUPAC Name2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid
SMILESNCCS(=O)(=O)c1ccc(-c2cccc3[nH]c(CC(N)C(=O)O)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C19H21N9O6S2/c20-6-7-35(31,32)13-5-4-9(15(17(13)36(22,33)34)18-25-27-28-26-18)10-2-1-3-12-16(10)24-14(23-12)8-11(21)19(29)30/h1-5,11H,6-8,20-21H2,(H,23,24)(H,29,30)(H2,22,33,34)(H,25,26,27,28)
InChIKeyJRJSJNNSWHKFNI-UHFFFAOYSA-N
XLogP-1.26
TPSA266.78 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311369
6-(2-aminoethylsulfonyl)-3-(7-methoxy-2-methyl-1H-benzimidazol-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135165664
2-amino-N-[3-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 135150032
3-(2-amino-1,3-benzothiazol-4-yl)-6-[(2R)-3-amino-2-hydroxypropyl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149650
3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150102
4-[2-(1-aminoethyl)-1H-benzimidazol-4-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310933
4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310673
6-(2-aminoethylsulfonyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150221
6-(2-aminoethylsulfonyl)-3-(2-oxo-1H-pyrimidin-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149948
4-(2-amino-1H-benzimidazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135149999
1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311152

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid (CID 135149889) is 2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid is NCCS(=O)(=O)c1ccc(-c2cccc3[nH]c(CC(N)C(=O)O)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid?
The InChIKey is JRJSJNNSWHKFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N9O6S2/c20-6-7-35(31,32)13-5-4-9(15(17(13)36(22,33)34)18-25-27-28-26-18)10-2-1-3-12-16(10)24-14(23-12)8-11(21)19(29)30/h1-5,11H,6-8,20-21H2,(H,23,24)(H,29,30)(H2,22,33,34)(H,25,26,27,28).
What are the key properties of 2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid?
2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid has a molecular weight of 535.57 g/mol, XLogP of -1.26, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 135149889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).