[(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate

C47H45F2N5O4 — CID 123887629

IUPAC[(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate
SMILESO=C(O[C@H](C=C[C@H]1CCC(=O)N1CCCCCCc1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(F)(F)c1ccccc1)c1ccccc1O
InChIInChI=1S/C47H45F2N5O4/c48-47(49,38-25-13-6-14-26-38)42(58-45(57)40-27-16-17-28-41(40)55)32-30-39-31-33-44(56)53(39)34-18-2-1-15-29-43-50-52-54(51-43)46(35-19-7-3-8-20-35,36-21-9-4-10-22-36)37-23-11-5-12-24-37/h3-14,16-17,19-28,30,32,39,42,55H,1-2,15,18,29,31,33-34H2/t39-,42+/m0/s1
InChIKeyTUALPFARUANQQN-KWLHKINFSA-N
MW781.90 g/mol
LogP8.89
Rot. Bonds17

About [(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate

[(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate (PubChem CID 123887629) has the molecular formula C47H45F2N5O4 and a molecular weight of 781.90 g/mol. Its IUPAC name is [(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate
PubChem CID123887629
Molecular FormulaC47H45F2N5O4
Molecular Weight781.90 g/mol
Exact Mass781.34
IUPAC Name[(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate
SMILESO=C(O[C@H](C=C[C@H]1CCC(=O)N1CCCCCCc1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(F)(F)c1ccccc1)c1ccccc1O
InChIInChI=1S/C47H45F2N5O4/c48-47(49,38-25-13-6-14-26-38)42(58-45(57)40-27-16-17-28-41(40)55)32-30-39-31-33-44(56)53(39)34-18-2-1-15-29-43-50-52-54(51-43)46(35-19-7-3-8-20-35,36-21-9-4-10-22-36)37-23-11-5-12-24-37/h3-14,16-17,19-28,30,32,39,42,55H,1-2,15,18,29,31,33-34H2/t39-,42+/m0/s1
InChIKeyTUALPFARUANQQN-KWLHKINFSA-N
XLogP8.89
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.90
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate?
The IUPAC name of [(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate (CID 123887629) is [(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate is O=C(O[C@H](C=C[C@H]1CCC(=O)N1CCCCCCc1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(F)(F)c1ccccc1)c1ccccc1O.
What is the InChIKey of [(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate?
The InChIKey is TUALPFARUANQQN-KWLHKINFSA-N. The full InChI is InChI=1S/C47H45F2N5O4/c48-47(49,38-25-13-6-14-26-38)42(58-45(57)40-27-16-17-28-41(40)55)32-30-39-31-33-44(56)53(39)34-18-2-1-15-29-43-50-52-54(51-43)46(35-19-7-3-8-20-35,36-21-9-4-10-22-36)37-23-11-5-12-24-37/h3-14,16-17,19-28,30,32,39,42,55H,1-2,15,18,29,31,33-34H2/t39-,42+/m0/s1.
What are the key properties of [(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate?
[(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate has a molecular weight of 781.90 g/mol, XLogP of 8.89, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1-difluoro-4-[(2R)-5-oxo-1-[6-(2-trityltetrazol-5-yl)hexyl]pyrrolidin-2-yl]-1-phenylbut-3-en-2-yl] 2-hydroxybenzoate is sourced from PubChem (CID 123887629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).