3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid

C28H26N6O6S — CID 68714102

IUPAC3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2cccc(-c3nn[nH]n3)c12
InChIInChI=1S/C28H26N6O6S/c1-15(2)24(28(36)37)32-41(38,39)20-13-9-18(10-14-20)17-7-11-19(12-8-17)29-27(35)25-16(3)23-21(26-30-33-34-31-26)5-4-6-22(23)40-25/h4-15,24,32H,1-3H3,(H,29,35)(H,36,37)(H,30,31,33,34)
InChIKeyIHWFHOJILGXASO-UHFFFAOYSA-N
MW574.62 g/mol
LogP4.23
Rot. Bonds9

About 3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid

3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 68714102) has the molecular formula C28H26N6O6S and a molecular weight of 574.62 g/mol. Its IUPAC name is 3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID68714102
Molecular FormulaC28H26N6O6S
Molecular Weight574.62 g/mol
Exact Mass574.16
IUPAC Name3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2cccc(-c3nn[nH]n3)c12
InChIInChI=1S/C28H26N6O6S/c1-15(2)24(28(36)37)32-41(38,39)20-13-9-18(10-14-20)17-7-11-19(12-8-17)29-27(35)25-16(3)23-21(26-30-33-34-31-26)5-4-6-22(23)40-25/h4-15,24,32H,1-3H3,(H,29,35)(H,36,37)(H,30,31,33,34)
InChIKeyIHWFHOJILGXASO-UHFFFAOYSA-N
XLogP4.23
TPSA180.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.62
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 68714102) is 3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)oc2cccc(-c3nn[nH]n3)c12.
What is the InChIKey of 3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is IHWFHOJILGXASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O6S/c1-15(2)24(28(36)37)32-41(38,39)20-13-9-18(10-14-20)17-7-11-19(12-8-17)29-27(35)25-16(3)23-21(26-30-33-34-31-26)5-4-6-22(23)40-25/h4-15,24,32H,1-3H3,(H,29,35)(H,36,37)(H,30,31,33,34).
What are the key properties of 3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid?
3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 574.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[4-[[3-methyl-4-(2H-tetrazol-5-yl)-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68714102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).