2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid

C39H39N7O6 — CID 6483233

IUPAC2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NC(C)C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1OC
InChIInChI=1S/C39H39N7O6/c1-23(39(48)49)40-38(47)27-11-16-31(25-13-18-34(50-2)35(21-25)51-3)28(19-27)22-52-30-14-9-24(10-15-30)37-41-32-20-26(36-42-44-45-43-36)12-17-33(32)46(37)29-7-5-4-6-8-29/h9-21,23,29H,4-8,22H2,1-3H3,(H,40,47)(H,48,49)(H,42,43,44,45)
InChIKeyVLBBKXINAOHKCJ-UHFFFAOYSA-N
MW701.78 g/mol
LogP6.85
Rot. Bonds12

About 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid

2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid (PubChem CID 6483233) has the molecular formula C39H39N7O6 and a molecular weight of 701.78 g/mol. Its IUPAC name is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid
PubChem CID6483233
Molecular FormulaC39H39N7O6
Molecular Weight701.78 g/mol
Exact Mass701.30
IUPAC Name2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NC(C)C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1OC
InChIInChI=1S/C39H39N7O6/c1-23(39(48)49)40-38(47)27-11-16-31(25-13-18-34(50-2)35(21-25)51-3)28(19-27)22-52-30-14-9-24(10-15-30)37-41-32-20-26(36-42-44-45-43-36)12-17-33(32)46(37)29-7-5-4-6-8-29/h9-21,23,29H,4-8,22H2,1-3H3,(H,40,47)(H,48,49)(H,42,43,44,45)
InChIKeyVLBBKXINAOHKCJ-UHFFFAOYSA-N
XLogP6.85
TPSA166.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid with MolForge

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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-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid (CID 6483233) is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid is COc1ccc(-c2ccc(C(=O)NC(C)C(=O)O)cc2COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)cc1OC.
What is the InChIKey of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid?
The InChIKey is VLBBKXINAOHKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O6/c1-23(39(48)49)40-38(47)27-11-16-31(25-13-18-34(50-2)35(21-25)51-3)28(19-27)22-52-30-14-9-24(10-15-30)37-41-32-20-26(36-42-44-45-43-36)12-17-33(32)46(37)29-7-5-4-6-8-29/h9-21,23,29H,4-8,22H2,1-3H3,(H,40,47)(H,48,49)(H,42,43,44,45).
What are the key properties of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid?
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid has a molecular weight of 701.78 g/mol, XLogP of 6.85, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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-(3,4-dimethoxyphenyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 6483233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).