3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

C30H27N5O6S — CID 22092922

IUPAC3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C30H27N5O6S/c1-41-26-15-14-21(17-27(26)42(39,40)35-25(18-28(36)37)19-8-3-2-4-9-19)20-10-7-11-22(16-20)31-30(38)34-29-32-23-12-5-6-13-24(23)33-29/h2-17,25,35H,18H2,1H3,(H,36,37)(H3,31,32,33,34,38)
InChIKeyDKCBOEVMYBPSHB-UHFFFAOYSA-N
MW585.64 g/mol
LogP5.38
Rot. Bonds10

About 3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22092922) has the molecular formula C30H27N5O6S and a molecular weight of 585.64 g/mol. Its IUPAC name is 3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID22092922
Molecular FormulaC30H27N5O6S
Molecular Weight585.64 g/mol
Exact Mass585.17
IUPAC Name3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C30H27N5O6S/c1-41-26-15-14-21(17-27(26)42(39,40)35-25(18-28(36)37)19-8-3-2-4-9-19)20-10-7-11-22(16-20)31-30(38)34-29-32-23-12-5-6-13-24(23)33-29/h2-17,25,35H,18H2,1H3,(H,36,37)(H3,31,32,33,34,38)
InChIKeyDKCBOEVMYBPSHB-UHFFFAOYSA-N
XLogP5.38
TPSA162.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22092922) is 3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is DKCBOEVMYBPSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O6S/c1-41-26-15-14-21(17-27(26)42(39,40)35-25(18-28(36)37)19-8-3-2-4-9-19)20-10-7-11-22(16-20)31-30(38)34-29-32-23-12-5-6-13-24(23)33-29/h2-17,25,35H,18H2,1H3,(H,36,37)(H3,31,32,33,34,38).
What are the key properties of 3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 585.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22092922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).