(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid

C52H43N5O2 — CID 130451179

IUPAC(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[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/C52H43N5O2/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/h1-36,45,55-56H,37H2,(H,53,54)(H,58,59)/t45-/m1/s1
InChIKeyZDOJYCXDYVJSRT-WBVITSLISA-N
MW769.95 g/mol
LogP10.74
Rot. Bonds13

About (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid

(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid (PubChem CID 130451179) has the molecular formula C52H43N5O2 and a molecular weight of 769.95 g/mol. Its IUPAC name is (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid
PubChem CID130451179
Molecular FormulaC52H43N5O2
Molecular Weight769.95 g/mol
Exact Mass769.34
IUPAC Name(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[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/C52H43N5O2/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/h1-36,45,55-56H,37H2,(H,53,54)(H,58,59)/t45-/m1/s1
InChIKeyZDOJYCXDYVJSRT-WBVITSLISA-N
XLogP10.74
TPSA89.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.95
LogP ≤ 510.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate
CID 130450644
Methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate
CID 130450645
(3R)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130450721
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoic acid
CID 130450722
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid
CID 130450723
3-Phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propan-1-ol
CID 130451135
3-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130451137
4-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol
CID 130451141
3-[3-Trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]prop-2-yn-1-ol
CID 130451171
Methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate
CID 130451180
3-[3-Amino-2-hydrazinyl-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol;propane
CID 145371839
Methyl 3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate
CID 155099256

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid?
The IUPAC name of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid (CID 130451179) is (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid.
What is the SMILES notation for (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid?
The canonical SMILES for (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[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)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid?
The InChIKey is ZDOJYCXDYVJSRT-WBVITSLISA-N. The full InChI is InChI=1S/C52H43N5O2/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/h1-36,45,55-56H,37H2,(H,53,54)(H,58,59)/t45-/m1/s1.
What are the key properties of (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid?
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid has a molecular weight of 769.95 g/mol, XLogP of 10.74, 13 rotatable bonds, 4 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)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 130451179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).