5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid

C26H26N2O5 — CID 2812815

IUPAC5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid
SMILESCOc1cc(NC(=O)c2ccccc2)c(C)cc1NC(=O)CC(CC(=O)O)c1ccccc1
InChIInChI=1S/C26H26N2O5/c1-17-13-22(23(33-2)16-21(17)28-26(32)19-11-7-4-8-12-19)27-24(29)14-20(15-25(30)31)18-9-5-3-6-10-18/h3-13,16,20H,14-15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)
InChIKeyDDBREAJWHLHBKD-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.84
Rot. Bonds9

About 5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid

5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid (PubChem CID 2812815) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid
PubChem CID2812815
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid
SMILESCOc1cc(NC(=O)c2ccccc2)c(C)cc1NC(=O)CC(CC(=O)O)c1ccccc1
InChIInChI=1S/C26H26N2O5/c1-17-13-22(23(33-2)16-21(17)28-26(32)19-11-7-4-8-12-19)27-24(29)14-20(15-25(30)31)18-9-5-3-6-10-18/h3-13,16,20H,14-15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)
InChIKeyDDBREAJWHLHBKD-UHFFFAOYSA-N
XLogP4.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid (CID 2812815) is 5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid is COc1cc(NC(=O)c2ccccc2)c(C)cc1NC(=O)CC(CC(=O)O)c1ccccc1.
What is the InChIKey of 5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid?
The InChIKey is DDBREAJWHLHBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-17-13-22(23(33-2)16-21(17)28-26(32)19-11-7-4-8-12-19)27-24(29)14-20(15-25(30)31)18-9-5-3-6-10-18/h3-13,16,20H,14-15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31).
What are the key properties of 5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid?
5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid has a molecular weight of 446.50 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzamido-2-methoxy-5-methylanilino)-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 2812815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).