methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate

C49H45N7O2 — CID 54338885

IUPACmethyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate
SMILESCCCC(c1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)c1nc(-n2c(C)ccc2C)c(C=CC(=O)OC)[nH]1
InChIInChI=1S/C49H45N7O2/c1-5-17-42(46-50-44(32-33-45(57)58-4)48(51-46)55-34(2)26-27-35(55)3)37-30-28-36(29-31-37)41-24-15-16-25-43(41)47-52-54-56(53-47)49(38-18-9-6-10-19-38,39-20-11-7-12-21-39)40-22-13-8-14-23-40/h6-16,18-33,42H,5,17H2,1-4H3,(H,50,51)
InChIKeyTXNBEEONZLQMFL-UHFFFAOYSA-N
MW763.95 g/mol
LogP10.10
Rot. Bonds13

About methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate

methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate (PubChem CID 54338885) has the molecular formula C49H45N7O2 and a molecular weight of 763.95 g/mol. Its IUPAC name is methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate
PubChem CID54338885
Molecular FormulaC49H45N7O2
Molecular Weight763.95 g/mol
Exact Mass763.36
IUPAC Namemethyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate
SMILESCCCC(c1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)c1nc(-n2c(C)ccc2C)c(C=CC(=O)OC)[nH]1
InChIInChI=1S/C49H45N7O2/c1-5-17-42(46-50-44(32-33-45(57)58-4)48(51-46)55-34(2)26-27-35(55)3)37-30-28-36(29-31-37)41-24-15-16-25-43(41)47-52-54-56(53-47)49(38-18-9-6-10-19-38,39-20-11-7-12-21-39)40-22-13-8-14-23-40/h6-16,18-33,42H,5,17H2,1-4H3,(H,50,51)
InChIKeyTXNBEEONZLQMFL-UHFFFAOYSA-N
XLogP10.10
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.95
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate (CID 54338885) is methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate is CCCC(c1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1)c1nc(-n2c(C)ccc2C)c(C=CC(=O)OC)[nH]1.
What is the InChIKey of methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate?
The InChIKey is TXNBEEONZLQMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N7O2/c1-5-17-42(46-50-44(32-33-45(57)58-4)48(51-46)55-34(2)26-27-35(55)3)37-30-28-36(29-31-37)41-24-15-16-25-43(41)47-52-54-56(53-47)49(38-18-9-6-10-19-38,39-20-11-7-12-21-39)40-22-13-8-14-23-40/h6-16,18-33,42H,5,17H2,1-4H3,(H,50,51).
What are the key properties of methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate?
methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate has a molecular weight of 763.95 g/mol, XLogP of 10.10, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,5-dimethylpyrrol-1-yl)-2-[1-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]butyl]-1H-imidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 54338885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).