(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid

C52H41N5O2 — CID 130450722

IUPAC(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid
SMILESO=C(O)C[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H41N5O2/c58-48(59)37-45(38-22-8-1-9-23-38)46-36-47(54-51(39-24-10-2-11-25-39,40-26-12-3-13-27-40)41-28-14-4-15-29-41)53-50-49(46)55-56-57(50)52(42-30-16-5-17-31-42,43-32-18-6-19-33-43)44-34-20-7-21-35-44/h1-36,45H,37H2,(H,53,54)(H,58,59)/t45-/m1/s1
InChIKeyYYEBEWDLGURXLA-WBVITSLISA-N
MW767.93 g/mol
LogP10.68
Rot. Bonds13

About (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid

(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid (PubChem CID 130450722) has the molecular formula C52H41N5O2 and a molecular weight of 767.93 g/mol. Its IUPAC name is (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid
PubChem CID130450722
Molecular FormulaC52H41N5O2
Molecular Weight767.93 g/mol
Exact Mass767.33
IUPAC Name(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid
SMILESO=C(O)C[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H41N5O2/c58-48(59)37-45(38-22-8-1-9-23-38)46-36-47(54-51(39-24-10-2-11-25-39,40-26-12-3-13-27-40)41-28-14-4-15-29-41)53-50-49(46)55-56-57(50)52(42-30-16-5-17-31-42,43-32-18-6-19-33-43)44-34-20-7-21-35-44/h1-36,45H,37H2,(H,53,54)(H,58,59)/t45-/m1/s1
InChIKeyYYEBEWDLGURXLA-WBVITSLISA-N
XLogP10.68
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.93
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
CID 10791611
3-[4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]phenyl]propanoic acid
CID 44448318
2-[4-[4-[4-(5-cyano-1H-imidazo[4,5-b]pyridin-2-yl)-3-fluorophenyl]phenyl]cyclohexyl]acetic acid
CID 56960802
2-[4-(Tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]acetic acid
CID 6619333
2-[4-[4-[3-fluoro-4-[5-(2H-tetrazol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
CID 56960937
2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
CID 56960938
2-[3-(5-Anilinotriazolo[4,5-d]pyrimidin-3-yl)phenyl]acetic acid
CID 11617164
5-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid
CID 18950594
4-[4-[(2,5,7-Trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylic acid
CID 23156131
4-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylic acid
CID 23156142
5-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-5-phenylpentanoic acid
CID 57267154
2-[4-[4-[5-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-3,4-dihydropyridin-2-yl]phenyl]cyclohexyl]acetic acid
CID 66836770

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid?
The IUPAC name of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid (CID 130450722) is (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid.
What is the SMILES notation for (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid?
The canonical SMILES for (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid is O=C(O)C[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid?
The InChIKey is YYEBEWDLGURXLA-WBVITSLISA-N. The full InChI is InChI=1S/C52H41N5O2/c58-48(59)37-45(38-22-8-1-9-23-38)46-36-47(54-51(39-24-10-2-11-25-39,40-26-12-3-13-27-40)41-28-14-4-15-29-41)53-50-49(46)55-56-57(50)52(42-30-16-5-17-31-42,43-32-18-6-19-33-43)44-34-20-7-21-35-44/h1-36,45H,37H2,(H,53,54)(H,58,59)/t45-/m1/s1.
What are the key properties of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid?
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid has a molecular weight of 767.93 g/mol, XLogP of 10.68, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 130450722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).