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

C30H28N4O5S — CID 22092924

IUPAC3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(CNc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C30H28N4O5S/c1-39-27-15-14-23(17-28(27)40(37,38)34-26(18-29(35)36)21-9-3-2-4-10-21)22-11-7-8-20(16-22)19-31-30-32-24-12-5-6-13-25(24)33-30/h2-17,26,34H,18-19H2,1H3,(H,35,36)(H2,31,32,33)
InChIKeyVEMWYUREVHTDDI-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.34
Rot. Bonds11

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

3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22092924) has the molecular formula C30H28N4O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID22092924
Molecular FormulaC30H28N4O5S
Molecular Weight556.64 g/mol
Exact Mass556.18
IUPAC Name3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(CNc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C30H28N4O5S/c1-39-27-15-14-23(17-28(27)40(37,38)34-26(18-29(35)36)21-9-3-2-4-10-21)22-11-7-8-20(16-22)19-31-30-32-24-12-5-6-13-25(24)33-30/h2-17,26,34H,18-19H2,1H3,(H,35,36)(H2,31,32,33)
InChIKeyVEMWYUREVHTDDI-UHFFFAOYSA-N
XLogP5.34
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22092924) is 3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(CNc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is VEMWYUREVHTDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S/c1-39-27-15-14-23(17-28(27)40(37,38)34-26(18-29(35)36)21-9-3-2-4-10-21)22-11-7-8-20(16-22)19-31-30-32-24-12-5-6-13-25(24)33-30/h2-17,26,34H,18-19H2,1H3,(H,35,36)(H2,31,32,33).
What are the key properties of 3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 556.64 g/mol, XLogP of 5.34, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22092924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).