3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid

C25H21ClN4O4 — CID 91102710

IUPAC3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2cc(NC(=O)CNC(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C25H21ClN4O4/c26-18-8-6-17(7-9-18)25(34)27-14-23(31)29-19-10-11-21-20(12-19)28-15-30(21)22(13-24(32)33)16-4-2-1-3-5-16/h1-12,15,22H,13-14H2,(H,27,34)(H,29,31)(H,32,33)
InChIKeyLHRSXCPVTCGLHN-UHFFFAOYSA-N
MW476.92 g/mol
LogP4.12
Rot. Bonds8

About 3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 91102710) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is 3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID91102710
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC Name3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2cc(NC(=O)CNC(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C25H21ClN4O4/c26-18-8-6-17(7-9-18)25(34)27-14-23(31)29-19-10-11-21-20(12-19)28-15-30(21)22(13-24(32)33)16-4-2-1-3-5-16/h1-12,15,22H,13-14H2,(H,27,34)(H,29,31)(H,32,33)
InChIKeyLHRSXCPVTCGLHN-UHFFFAOYSA-N
XLogP4.12
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(5-chloro-2-hydroxybenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353362
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CID 87806001
3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352708
3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid
CID 67352265
3-phenyl-3-[6-(phenylcarbamoylamino)benzimidazol-1-yl]propanoic acid
CID 58653683
3-phenyl-3-[6-(pyrazine-2-carbonylamino)benzimidazol-1-yl]propanoic acid
CID 67354395
3-[6-[(2-naphthalen-2-yloxyacetyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67351878
3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69395082
3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67354761
3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 11626589
3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352536
4-chloro-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 91102710) is 3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)n1cnc2cc(NC(=O)CNC(=O)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of 3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is LHRSXCPVTCGLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c26-18-8-6-17(7-9-18)25(34)27-14-23(31)29-19-10-11-21-20(12-19)28-15-30(21)22(13-24(32)33)16-4-2-1-3-5-16/h1-12,15,22H,13-14H2,(H,27,34)(H,29,31)(H,32,33).
What are the key properties of 3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?
3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 476.92 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 91102710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).