methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate

C32H28N4O3 — CID 155564674

IUPACmethyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)c1ccccn1
InChIInChI=1S/C32H28N4O3/c1-39-31(38)29(35-30(37)28-19-11-12-20-33-28)21-27-22-36(23-34-27)32(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-20,22-23,29H,21H2,1H3,(H,35,37)/t29-/m0/s1
InChIKeyILXPVEXXHFDBTO-LJAQVGFWSA-N
MW516.60 g/mol
LogP4.63
Rot. Bonds9

About methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate

methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 155564674) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID155564674
Molecular FormulaC32H28N4O3
Molecular Weight516.60 g/mol
Exact Mass516.22
IUPAC Namemethyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)c1ccccn1
InChIInChI=1S/C32H28N4O3/c1-39-31(38)29(35-30(37)28-19-11-12-20-33-28)21-27-22-36(23-34-27)32(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-20,22-23,29H,21H2,1H3,(H,35,37)/t29-/m0/s1
InChIKeyILXPVEXXHFDBTO-LJAQVGFWSA-N
XLogP4.63
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate (CID 155564674) is methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)c1ccccn1.
What is the InChIKey of methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is ILXPVEXXHFDBTO-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-39-31(38)29(35-30(37)28-19-11-12-20-33-28)21-27-22-36(23-34-27)32(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-20,22-23,29H,21H2,1H3,(H,35,37)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate?
methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 516.60 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(pyridine-2-carbonylamino)-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 155564674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).