butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate

C31H33N5O5 — CID 10120228

IUPACbutyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate
SMILESCCCCOC(=O)c1ccccc1OCCNC(=O)c1ccc2nc(C(C)c3nc4ccc(O)cc4[nH]3)n(C)c2c1
InChIInChI=1S/C31H33N5O5/c1-4-5-15-41-31(39)22-8-6-7-9-27(22)40-16-14-32-30(38)20-10-12-24-26(17-20)36(3)29(35-24)19(2)28-33-23-13-11-21(37)18-25(23)34-28/h6-13,17-19,37H,4-5,14-16H2,1-3H3,(H,32,38)(H,33,34)
InChIKeyDXESMANYHPHJKC-UHFFFAOYSA-N
MW555.64 g/mol
LogP5.07
Rot. Bonds11

About butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate

butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate (PubChem CID 10120228) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate.

Molecular Properties

Compound Namebutyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate
PubChem CID10120228
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Namebutyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate
SMILESCCCCOC(=O)c1ccccc1OCCNC(=O)c1ccc2nc(C(C)c3nc4ccc(O)cc4[nH]3)n(C)c2c1
InChIInChI=1S/C31H33N5O5/c1-4-5-15-41-31(39)22-8-6-7-9-27(22)40-16-14-32-30(38)20-10-12-24-26(17-20)36(3)29(35-24)19(2)28-33-23-13-11-21(37)18-25(23)34-28/h6-13,17-19,37H,4-5,14-16H2,1-3H3,(H,32,38)(H,33,34)
InChIKeyDXESMANYHPHJKC-UHFFFAOYSA-N
XLogP5.07
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?
The IUPAC name of butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate (CID 10120228) is butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate.
What is the SMILES notation for butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?
The canonical SMILES for butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate is CCCCOC(=O)c1ccccc1OCCNC(=O)c1ccc2nc(C(C)c3nc4ccc(O)cc4[nH]3)n(C)c2c1.
What is the InChIKey of butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?
The InChIKey is DXESMANYHPHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-4-5-15-41-31(39)22-8-6-7-9-27(22)40-16-14-32-30(38)20-10-12-24-26(17-20)36(3)29(35-24)19(2)28-33-23-13-11-21(37)18-25(23)34-28/h6-13,17-19,37H,4-5,14-16H2,1-3H3,(H,32,38)(H,33,34).
What are the key properties of butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate?
butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate has a molecular weight of 555.64 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[[2-[1-(6-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoate is sourced from PubChem (CID 10120228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).