methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate

C45H38N4O4 — CID 618203

IUPACmethyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate
SMILESCOC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H38N4O4/c1-53-42(50)41(47-44(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36)32-40-33-48(43(46-40)49(51)52)45(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39/h2-31,33,41,47H,32H2,1H3
InChIKeyOBYNVSPRXMBWSH-UHFFFAOYSA-N
MW698.82 g/mol
LogP8.30
Rot. Bonds13

About methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate

methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate (PubChem CID 618203) has the molecular formula C45H38N4O4 and a molecular weight of 698.82 g/mol. Its IUPAC name is methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate
PubChem CID618203
Molecular FormulaC45H38N4O4
Molecular Weight698.82 g/mol
Exact Mass698.29
IUPAC Namemethyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate
SMILESCOC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H38N4O4/c1-53-42(50)41(47-44(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36)32-40-33-48(43(46-40)49(51)52)45(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39/h2-31,33,41,47H,32H2,1H3
InChIKeyOBYNVSPRXMBWSH-UHFFFAOYSA-N
XLogP8.30
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (2S)-3-[3-[(4-nitrophenyl)methyl]-1-tritylimidazol-1-ium-4-yl]-2-(tritylamino)propanoate
CID 102013619
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
methyl (2S)-2-(butylamino)-3-(1-tritylimidazol-4-yl)propanoate
CID 142630558
methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate
CID 147964837
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate
CID 166124418
methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate
CID 102013620
tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate
CID 90229620
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate?
The IUPAC name of methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate (CID 618203) is methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate.
What is the SMILES notation for methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate?
The canonical SMILES for methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate is COC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate?
The InChIKey is OBYNVSPRXMBWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N4O4/c1-53-42(50)41(47-44(34-20-8-2-9-21-34,35-22-10-3-11-23-35)36-24-12-4-13-25-36)32-40-33-48(43(46-40)49(51)52)45(37-26-14-5-15-27-37,38-28-16-6-17-29-38)39-30-18-7-19-31-39/h2-31,33,41,47H,32H2,1H3.
What are the key properties of methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate?
methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate has a molecular weight of 698.82 g/mol, XLogP of 8.30, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate is sourced from PubChem (CID 618203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).