methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate

C53H46N4O2 — CID 130450645

IUPACmethyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C53H46N4O2/c1-59-49(58)38-46(39-23-9-2-10-24-39)47-37-48(56-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)55-51(50(47)54)57-53(43-31-17-6-18-32-43,44-33-19-7-20-34-44)45-35-21-8-22-36-45/h2-37,46H,38,54H2,1H3,(H2,55,56,57)
InChIKeyRBIPQCQQOJZIQV-UHFFFAOYSA-N
MW770.98 g/mol
LogP11.17
Rot. Bonds14

About methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate

methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate (PubChem CID 130450645) has the molecular formula C53H46N4O2 and a molecular weight of 770.98 g/mol. Its IUPAC name is methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate
PubChem CID130450645
Molecular FormulaC53H46N4O2
Molecular Weight770.98 g/mol
Exact Mass770.36
IUPAC Namemethyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C53H46N4O2/c1-59-49(58)38-46(39-23-9-2-10-24-39)47-37-48(56-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)55-51(50(47)54)57-53(43-31-17-6-18-32-43,44-33-19-7-20-34-44)45-35-21-8-22-36-45/h2-37,46H,38,54H2,1H3,(H2,55,56,57)
InChIKeyRBIPQCQQOJZIQV-UHFFFAOYSA-N
XLogP11.17
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 511.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[6-(tritylamino)-2-pyridinyl]acetate
CID 19857128
Ethyl 2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate
CID 54111261
Diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate
CID 57198322
3-[4-Methyl-6-(trityl-amino)-pyridin-2-yl]propionic acid
CID 68461590
ethyl (2E)-2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate
CID 88615012
methyl (3R)-3-phenyl-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]propanoate
CID 130450644
6-[amino(trityl)amino]-4-(3-cyclohexyloxy-1-phenylpropyl)-2-N-tritylpyridine-2,5-diamine
CID 130450646
(3R)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130450721
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoic acid
CID 130450723
methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate
CID 130450942
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130451136
3-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropan-1-ol
CID 130451137

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate?
The IUPAC name of methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate (CID 130450645) is methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate is COC(=O)CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N.
What is the InChIKey of methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate?
The InChIKey is RBIPQCQQOJZIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4O2/c1-59-49(58)38-46(39-23-9-2-10-24-39)47-37-48(56-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)55-51(50(47)54)57-53(43-31-17-6-18-32-43,44-33-19-7-20-34-44)45-35-21-8-22-36-45/h2-37,46H,38,54H2,1H3,(H2,55,56,57).
What are the key properties of methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate?
methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate has a molecular weight of 770.98 g/mol, XLogP of 11.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-phenylpropanoate is sourced from PubChem (CID 130450645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).