1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea

C56H60N8O — CID 57168305

IUPAC1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea
SMILESCCCCCN(C(=O)NC1CCCCC1)c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c2c1
InChIInChI=1S/C56H60N8O/c1-3-5-21-39-62(55(65)57-47-28-17-10-18-29-47)48-37-38-51-52(40-48)63(53(58-51)32-6-4-2)41-42-33-35-43(36-34-42)49-30-19-20-31-50(49)54-59-60-61-64(54)56(44-22-11-7-12-23-44,45-24-13-8-14-25-45)46-26-15-9-16-27-46/h7-9,11-16,19-20,22-27,30-31,33-38,40,47H,3-6,10,17-18,21,28-29,32,39,41H2,1-2H3,(H,57,65)
InChIKeyAMNXXTCMGUBIDX-UHFFFAOYSA-N
MW861.15 g/mol
LogP12.63
Rot. Bonds17

About 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea

1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea (PubChem CID 57168305) has the molecular formula C56H60N8O and a molecular weight of 861.15 g/mol. Its IUPAC name is 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea.

Molecular Properties

Compound Name1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea
PubChem CID57168305
Molecular FormulaC56H60N8O
Molecular Weight861.15 g/mol
Exact Mass860.49
IUPAC Name1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea
SMILESCCCCCN(C(=O)NC1CCCCC1)c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c2c1
InChIInChI=1S/C56H60N8O/c1-3-5-21-39-62(55(65)57-47-28-17-10-18-29-47)48-37-38-51-52(40-48)63(53(58-51)32-6-4-2)41-42-33-35-43(36-34-42)49-30-19-20-31-50(49)54-59-60-61-64(54)56(44-22-11-7-12-23-44,45-24-13-8-14-25-45)46-26-15-9-16-27-46/h7-9,11-16,19-20,22-27,30-31,33-38,40,47H,3-6,10,17-18,21,28-29,32,39,41H2,1-2H3,(H,57,65)
InChIKeyAMNXXTCMGUBIDX-UHFFFAOYSA-N
XLogP12.63
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.15
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea
CID 67722142
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694
2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54502111
2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358
2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine
CID 54428676
methyl 3-[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(cyclohexylmethyl)prop-2-enoate
CID 67878760
methyl 2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036111
6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 15233930
2-pentyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]thieno[3,4-d]imidazole
CID 139628363
2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67943952
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
2-butyl-5-methoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 67909979

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea?
The IUPAC name of 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea (CID 57168305) is 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea.
What is the SMILES notation for 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea?
The canonical SMILES for 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea is CCCCCN(C(=O)NC1CCCCC1)c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c2c1.
What is the InChIKey of 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea?
The InChIKey is AMNXXTCMGUBIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N8O/c1-3-5-21-39-62(55(65)57-47-28-17-10-18-29-47)48-37-38-51-52(40-48)63(53(58-51)32-6-4-2)41-42-33-35-43(36-34-42)49-30-19-20-31-50(49)54-59-60-61-64(54)56(44-22-11-7-12-23-44,45-24-13-8-14-25-45)46-26-15-9-16-27-46/h7-9,11-16,19-20,22-27,30-31,33-38,40,47H,3-6,10,17-18,21,28-29,32,39,41H2,1-2H3,(H,57,65).
What are the key properties of 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea?
1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea has a molecular weight of 861.15 g/mol, XLogP of 12.63, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea is sourced from PubChem (CID 57168305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).