2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

C35H40N4O3S — CID 23080422

IUPAC2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(COc2ccc(-c3csc(CN(CC(=O)O)Cc4nc5ccccc5[nH]4)n3)c(C)c2)cc1
InChIInChI=1S/C35H40N4O3S/c1-4-8-26(9-5-2)27-14-12-25(13-15-27)22-42-28-16-17-29(24(3)18-28)32-23-43-34(38-32)20-39(21-35(40)41)19-33-36-30-10-6-7-11-31(30)37-33/h6-7,10-18,23,26H,4-5,8-9,19-22H2,1-3H3,(H,36,37)(H,40,41)
InChIKeyFCXRQGRIVBXFBB-UHFFFAOYSA-N
MW596.80 g/mol
LogP8.34
Rot. Bonds15

About 2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (PubChem CID 23080422) has the molecular formula C35H40N4O3S and a molecular weight of 596.80 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
PubChem CID23080422
Molecular FormulaC35H40N4O3S
Molecular Weight596.80 g/mol
Exact Mass596.28
IUPAC Name2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(COc2ccc(-c3csc(CN(CC(=O)O)Cc4nc5ccccc5[nH]4)n3)c(C)c2)cc1
InChIInChI=1S/C35H40N4O3S/c1-4-8-26(9-5-2)27-14-12-25(13-15-27)22-42-28-16-17-29(24(3)18-28)32-23-43-34(38-32)20-39(21-35(40)41)19-33-36-30-10-6-7-11-31(30)37-33/h6-7,10-18,23,26H,4-5,8-9,19-22H2,1-3H3,(H,36,37)(H,40,41)
InChIKeyFCXRQGRIVBXFBB-UHFFFAOYSA-N
XLogP8.34
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (CID 23080422) is 2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is CCCC(CCC)c1ccc(COc2ccc(-c3csc(CN(CC(=O)O)Cc4nc5ccccc5[nH]4)n3)c(C)c2)cc1.
What is the InChIKey of 2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The InChIKey is FCXRQGRIVBXFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3S/c1-4-8-26(9-5-2)27-14-12-25(13-15-27)22-42-28-16-17-29(24(3)18-28)32-23-43-34(38-32)20-39(21-35(40)41)19-33-36-30-10-6-7-11-31(30)37-33/h6-7,10-18,23,26H,4-5,8-9,19-22H2,1-3H3,(H,36,37)(H,40,41).
What are the key properties of 2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid has a molecular weight of 596.80 g/mol, XLogP of 8.34, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-benzimidazol-2-ylmethyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]-2-methylphenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 23080422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).