4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid

C28H28N2O5S — CID 70559086

IUPAC4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C28H28N2O5S/c1-28(11-13-30(28)25(31)16-21-18-36-24-6-3-2-5-22(21)24)27(34)29(12-4-7-26(32)33)17-19-8-9-20-10-14-35-23(20)15-19/h2-3,5-6,8-10,14-15,18H,4,7,11-13,16-17H2,1H3,(H,32,33)
InChIKeyCZNJVTZAGLWFIH-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.07
Rot. Bonds9

About 4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid

4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid (PubChem CID 70559086) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
PubChem CID70559086
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid
SMILESCC1(C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)CCN1C(=O)Cc1csc2ccccc12
InChIInChI=1S/C28H28N2O5S/c1-28(11-13-30(28)25(31)16-21-18-36-24-6-3-2-5-22(21)24)27(34)29(12-4-7-26(32)33)17-19-8-9-20-10-14-35-23(20)15-19/h2-3,5-6,8-10,14-15,18H,4,7,11-13,16-17H2,1H3,(H,32,33)
InChIKeyCZNJVTZAGLWFIH-UHFFFAOYSA-N
XLogP5.07
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid (CID 70559086) is 4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid is CC1(C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)CCN1C(=O)Cc1csc2ccccc12.
What is the InChIKey of 4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
The InChIKey is CZNJVTZAGLWFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-28(11-13-30(28)25(31)16-21-18-36-24-6-3-2-5-22(21)24)27(34)29(12-4-7-26(32)33)17-19-8-9-20-10-14-35-23(20)15-19/h2-3,5-6,8-10,14-15,18H,4,7,11-13,16-17H2,1H3,(H,32,33).
What are the key properties of 4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid?
4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid has a molecular weight of 504.61 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzofuran-6-ylmethyl-[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 70559086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).