2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid

C34H31N7O4S — CID 6483301

IUPAC2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H31N7O4S/c42-31(43)18-35-34(44)23-8-12-28(24-14-15-46-20-24)25(16-23)19-45-27-10-6-21(7-11-27)33-36-29-17-22(32-37-39-40-38-32)9-13-30(29)41(33)26-4-2-1-3-5-26/h6-17,20,26H,1-5,18-19H2,(H,35,44)(H,42,43)(H,37,38,39,40)
InChIKeyPLFSHMIYFFTNIO-UHFFFAOYSA-N
MW633.73 g/mol
LogP6.51
Rot. Bonds10

About 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid

2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid (PubChem CID 6483301) has the molecular formula C34H31N7O4S and a molecular weight of 633.73 g/mol. Its IUPAC name is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid
PubChem CID6483301
Molecular FormulaC34H31N7O4S
Molecular Weight633.73 g/mol
Exact Mass633.22
IUPAC Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H31N7O4S/c42-31(43)18-35-34(44)23-8-12-28(24-14-15-46-20-24)25(16-23)19-45-27-10-6-21(7-11-27)33-36-29-17-22(32-37-39-40-38-32)9-13-30(29)41(33)26-4-2-1-3-5-26/h6-17,20,26H,1-5,18-19H2,(H,35,44)(H,42,43)(H,37,38,39,40)
InChIKeyPLFSHMIYFFTNIO-UHFFFAOYSA-N
XLogP6.51
TPSA147.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid (CID 6483301) is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid?
The InChIKey is PLFSHMIYFFTNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N7O4S/c42-31(43)18-35-34(44)23-8-12-28(24-14-15-46-20-24)25(16-23)19-45-27-10-6-21(7-11-27)33-36-29-17-22(32-37-39-40-38-32)9-13-30(29)41(33)26-4-2-1-3-5-26/h6-17,20,26H,1-5,18-19H2,(H,35,44)(H,42,43)(H,37,38,39,40).
What are the key properties of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid?
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid has a molecular weight of 633.73 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetic acid is sourced from PubChem (CID 6483301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).