2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid

C36H41N3O3S — CID 58655620

IUPAC2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CN(CC(=O)O)Cc4nc5ccccc5n4C)s3)cc2)cc1
InChIInChI=1S/C36H41N3O3S/c1-4-8-27(9-5-2)28-16-18-30(19-17-28)42-25-26-12-14-29(15-13-26)34-21-20-31(43-34)22-39(24-36(40)41)23-35-37-32-10-6-7-11-33(32)38(35)3/h6-7,10-21,27H,4-5,8-9,22-25H2,1-3H3,(H,40,41)
InChIKeyFWLUEFWOKDNQHX-UHFFFAOYSA-N
MW595.81 g/mol
LogP8.65
Rot. Bonds15

About 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid

2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid (PubChem CID 58655620) has the molecular formula C36H41N3O3S and a molecular weight of 595.81 g/mol. Its IUPAC name is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
PubChem CID58655620
Molecular FormulaC36H41N3O3S
Molecular Weight595.81 g/mol
Exact Mass595.29
IUPAC Name2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CN(CC(=O)O)Cc4nc5ccccc5n4C)s3)cc2)cc1
InChIInChI=1S/C36H41N3O3S/c1-4-8-27(9-5-2)28-16-18-30(19-17-28)42-25-26-12-14-29(15-13-26)34-21-20-31(43-34)22-39(24-36(40)41)23-35-37-32-10-6-7-11-33(32)38(35)3/h6-7,10-21,27H,4-5,8-9,22-25H2,1-3H3,(H,40,41)
InChIKeyFWLUEFWOKDNQHX-UHFFFAOYSA-N
XLogP8.65
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid (CID 58655620) is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CN(CC(=O)O)Cc4nc5ccccc5n4C)s3)cc2)cc1.
What is the InChIKey of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid?
The InChIKey is FWLUEFWOKDNQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O3S/c1-4-8-27(9-5-2)28-16-18-30(19-17-28)42-25-26-12-14-29(15-13-26)34-21-20-31(43-34)22-39(24-36(40)41)23-35-37-32-10-6-7-11-33(32)38(35)3/h6-7,10-21,27H,4-5,8-9,22-25H2,1-3H3,(H,40,41).
What are the key properties of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid?
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid has a molecular weight of 595.81 g/mol, XLogP of 8.65, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 58655620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).