methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate

C53H44N4O2 — CID 130450767

IUPACmethyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate
SMILESCOC(=O)C[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1[nH]n2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H44N4O2/c1-59-49(58)38-46(39-23-9-2-10-24-39)47-37-48(55-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)54-51-50(47)56-57(51)53(43-31-17-6-18-32-43,44-33-19-7-20-34-44)45-35-21-8-22-36-45/h2-37,46,56H,38H2,1H3,(H,54,55)/t46-/m1/s1
InChIKeyAABGKAIPNPWQHQ-YACUFSJGSA-N
MW768.96 g/mol
LogP11.30
Rot. Bonds13

About methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate

methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate (PubChem CID 130450767) has the molecular formula C53H44N4O2 and a molecular weight of 768.96 g/mol. Its IUPAC name is methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate
PubChem CID130450767
Molecular FormulaC53H44N4O2
Molecular Weight768.96 g/mol
Exact Mass768.35
IUPAC Namemethyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate
SMILESCOC(=O)C[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1[nH]n2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H44N4O2/c1-59-49(58)38-46(39-23-9-2-10-24-39)47-37-48(55-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)54-51-50(47)56-57(51)53(43-31-17-6-18-32-43,44-33-19-7-20-34-44)45-35-21-8-22-36-45/h2-37,46,56H,38H2,1H3,(H,54,55)/t46-/m1/s1
InChIKeyAABGKAIPNPWQHQ-YACUFSJGSA-N
XLogP11.30
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate?
The IUPAC name of methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate (CID 130450767) is methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate.
What is the SMILES notation for methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate?
The canonical SMILES for methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate is COC(=O)C[C@H](c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1[nH]n2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate?
The InChIKey is AABGKAIPNPWQHQ-YACUFSJGSA-N. The full InChI is InChI=1S/C53H44N4O2/c1-59-49(58)38-46(39-23-9-2-10-24-39)47-37-48(55-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)54-51-50(47)56-57(51)53(43-31-17-6-18-32-43,44-33-19-7-20-34-44)45-35-21-8-22-36-45/h2-37,46,56H,38H2,1H3,(H,54,55)/t46-/m1/s1.
What are the key properties of methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate?
methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate has a molecular weight of 768.96 g/mol, XLogP of 11.30, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-phenyl-3-[8-trityl-3-(tritylamino)-2,7,8-triazabicyclo[4.2.0]octa-1(6),2,4-trien-5-yl]propanoate is sourced from PubChem (CID 130450767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).