[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate

C45H38ClN3O2 — CID 51341091

IUPAC[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
SMILESCc1ccc(C(OC(=O)[C@@H](N)Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C45H38ClN3O2/c1-33-26-28-38(29-27-33)45(37-22-12-5-13-23-37,40-24-14-15-25-41(40)46)51-43(50)42(47)30-39-31-49(32-48-39)44(34-16-6-2-7-17-34,35-18-8-3-9-19-35)36-20-10-4-11-21-36/h2-29,31-32,42H,30,47H2,1H3/t42-,45?/m0/s1
InChIKeySNAMFPPXHMHACJ-JTSIUGJESA-N
MW688.27 g/mol
LogP9.09
Rot. Bonds11

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 51341091) has the molecular formula C45H38ClN3O2 and a molecular weight of 688.27 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID51341091
Molecular FormulaC45H38ClN3O2
Molecular Weight688.27 g/mol
Exact Mass687.27
IUPAC Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
SMILESCc1ccc(C(OC(=O)[C@@H](N)Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C45H38ClN3O2/c1-33-26-28-38(29-27-33)45(37-22-12-5-13-23-37,40-24-14-15-25-41(40)46)51-43(50)42(47)30-39-31-49(32-48-39)44(34-16-6-2-7-17-34,35-18-8-3-9-19-35)36-20-10-4-11-21-36/h2-29,31-32,42H,30,47H2,1H3/t42-,45?/m0/s1
InChIKeySNAMFPPXHMHACJ-JTSIUGJESA-N
XLogP9.09
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.27
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate (CID 51341091) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate is Cc1ccc(C(OC(=O)[C@@H](N)Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is SNAMFPPXHMHACJ-JTSIUGJESA-N. The full InChI is InChI=1S/C45H38ClN3O2/c1-33-26-28-38(29-27-33)45(37-22-12-5-13-23-37,40-24-14-15-25-41(40)46)51-43(50)42(47)30-39-31-49(32-48-39)44(34-16-6-2-7-17-34,35-18-8-3-9-19-35)36-20-10-4-11-21-36/h2-29,31-32,42H,30,47H2,1H3/t42-,45?/m0/s1.
What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate?
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 688.27 g/mol, XLogP of 9.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 51341091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).