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

C53H47N5O2 — CID 130451180

IUPACmethyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(N(N)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C53H47N5O2/c1-60-49(59)38-46(39-23-9-2-10-24-39)47-37-48(57-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)56-51(50(47)54)58(55)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,38,54-55H2,1H3,(H,56,57)
InChIKeyDIQYGVLJPUTUNP-UHFFFAOYSA-N
MW785.99 g/mol
LogP10.44
Rot. Bonds14

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

methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate (PubChem CID 130451180) has the molecular formula C53H47N5O2 and a molecular weight of 785.99 g/mol. Its IUPAC name is methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate
PubChem CID130451180
Molecular FormulaC53H47N5O2
Molecular Weight785.99 g/mol
Exact Mass785.37
IUPAC Namemethyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(N(N)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C53H47N5O2/c1-60-49(59)38-46(39-23-9-2-10-24-39)47-37-48(57-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)56-51(50(47)54)58(55)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,38,54-55H2,1H3,(H,56,57)
InChIKeyDIQYGVLJPUTUNP-UHFFFAOYSA-N
XLogP10.44
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.99
LogP ≤ 510.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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
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
(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
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
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
4-[3-Amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol
CID 130451141
3-[3-Amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanal
CID 130451178
(3R)-3-phenyl-3-[3-trityl-5-(tritylamino)-1,2-dihydrotriazolo[4,5-b]pyridin-7-yl]propanoic acid
CID 130451179

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate?
The IUPAC name of methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate (CID 130451180) is methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate is COC(=O)CC(c1ccccc1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(N(N)C(c2ccccc2)(c2ccccc2)c2ccccc2)c1N.
What is the InChIKey of methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate?
The InChIKey is DIQYGVLJPUTUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47N5O2/c1-60-49(59)38-46(39-23-9-2-10-24-39)47-37-48(57-52(40-25-11-3-12-26-40,41-27-13-4-14-28-41)42-29-15-5-16-30-42)56-51(50(47)54)58(55)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,38,54-55H2,1H3,(H,56,57).
What are the key properties of methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate?
methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate has a molecular weight of 785.99 g/mol, XLogP of 10.44, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]-3-phenylpropanoate is sourced from PubChem (CID 130451180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).