2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid

C30H32N2O3S — CID 11156308

IUPAC2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid
SMILESCSc1ccc(-c2ccc(C)n2CCOc2ccc(CN(CC(=O)O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C30H32N2O3S/c1-23-8-17-29(26-11-15-28(36-2)16-12-26)32(23)18-19-35-27-13-9-25(10-14-27)21-31(22-30(33)34)20-24-6-4-3-5-7-24/h3-17H,18-22H2,1-2H3,(H,33,34)
InChIKeyILDDKVAYUWHYDE-UHFFFAOYSA-N
MW500.66 g/mol
LogP6.35
Rot. Bonds12

About 2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid

2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 11156308) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid
PubChem CID11156308
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid
SMILESCSc1ccc(-c2ccc(C)n2CCOc2ccc(CN(CC(=O)O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C30H32N2O3S/c1-23-8-17-29(26-11-15-28(36-2)16-12-26)32(23)18-19-35-27-13-9-25(10-14-27)21-31(22-30(33)34)20-24-6-4-3-5-7-24/h3-17H,18-22H2,1-2H3,(H,33,34)
InChIKeyILDDKVAYUWHYDE-UHFFFAOYSA-N
XLogP6.35
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid (CID 11156308) is 2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid is CSc1ccc(-c2ccc(C)n2CCOc2ccc(CN(CC(=O)O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is ILDDKVAYUWHYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-23-8-17-29(26-11-15-28(36-2)16-12-26)32(23)18-19-35-27-13-9-25(10-14-27)21-31(22-30(33)34)20-24-6-4-3-5-7-24/h3-17H,18-22H2,1-2H3,(H,33,34).
What are the key properties of 2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid?
2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 500.66 g/mol, XLogP of 6.35, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 11156308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).