methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate

C52H45N4O4+ — CID 102013619

IUPACmethyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cc1c[n+](C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1Cc1ccc([N+](=O)[O-])cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H45N4O4/c1-60-50(57)49(53-51(41-20-8-2-9-21-41,42-22-10-3-11-23-42)43-24-12-4-13-25-43)36-48-38-55(39-54(48)37-40-32-34-47(35-33-40)56(58)59)52(44-26-14-5-15-27-44,45-28-16-6-17-29-45)46-30-18-7-19-31-46/h2-35,38-39,49,53H,36-37H2,1H3/q+1/t49-/m0/s1
InChIKeyKGADEJWPGFMJFO-GGCSAXROSA-N
MW789.96 g/mol
LogP9.24
Rot. Bonds15

About methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate

methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate (PubChem CID 102013619) has the molecular formula C52H45N4O4+ and a molecular weight of 789.96 g/mol. Its IUPAC name is methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate
PubChem CID102013619
Molecular FormulaC52H45N4O4+
Molecular Weight789.96 g/mol
Exact Mass789.34
IUPAC Namemethyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cc1c[n+](C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1Cc1ccc([N+](=O)[O-])cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H45N4O4/c1-60-50(57)49(53-51(41-20-8-2-9-21-41,42-22-10-3-11-23-42)43-24-12-4-13-25-43)36-48-38-55(39-54(48)37-40-32-34-47(35-33-40)56(58)59)52(44-26-14-5-15-27-44,45-28-16-6-17-29-45)46-30-18-7-19-31-46/h2-35,38-39,49,53H,36-37H2,1H3/q+1/t49-/m0/s1
InChIKeyKGADEJWPGFMJFO-GGCSAXROSA-N
XLogP9.24
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.96
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate
CID 618203
methyl (2S)-2-acetamido-3-[1-benzyl-5-(4-nitrophenyl)imidazol-4-yl]propanoate
CID 72723148
methyl 3-amino-2-[(4-nitrophenyl)methylamino]propanoate
CID 114242268
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 147483969
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate (CID 102013619) is methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate is COC(=O)[C@H](Cc1c[n+](C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1Cc1ccc([N+](=O)[O-])cc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate?
The InChIKey is KGADEJWPGFMJFO-GGCSAXROSA-N. The full InChI is InChI=1S/C52H45N4O4/c1-60-50(57)49(53-51(41-20-8-2-9-21-41,42-22-10-3-11-23-42)43-24-12-4-13-25-43)36-48-38-55(39-54(48)37-40-32-34-47(35-33-40)56(58)59)52(44-26-14-5-15-27-44,45-28-16-6-17-29-45)46-30-18-7-19-31-46/h2-35,38-39,49,53H,36-37H2,1H3/q+1/t49-/m0/s1.
What are the key properties of methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate?
methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate has a molecular weight of 789.96 g/mol, XLogP of 9.24, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate is sourced from PubChem (CID 102013619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).