benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate

C48H39ClN4O2S — CID 51341297

IUPACbenzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate
SMILESCc1ccc(C(N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C48H39ClN4O2S/c1-35-30-32-37(33-31-35)47(36-18-6-2-7-19-36,41-26-14-15-27-42(41)49)50-44(46(54)55-53-45-29-17-16-28-43(45)51-52-53)34-56-48(38-20-8-3-9-21-38,39-22-10-4-11-23-39)40-24-12-5-13-25-40/h2-33,44,50H,34H2,1H3/t44-,47?/m0/s1
InChIKeySSXFYMSXJAOGGZ-PEYYZDLFSA-N
MW771.39 g/mol
LogP10.02
Rot. Bonds13

About benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate

benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate (PubChem CID 51341297) has the molecular formula C48H39ClN4O2S and a molecular weight of 771.39 g/mol. Its IUPAC name is benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate
PubChem CID51341297
Molecular FormulaC48H39ClN4O2S
Molecular Weight771.39 g/mol
Exact Mass770.25
IUPAC Namebenzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate
SMILESCc1ccc(C(N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C48H39ClN4O2S/c1-35-30-32-37(33-31-35)47(36-18-6-2-7-19-36,41-26-14-15-27-42(41)49)50-44(46(54)55-53-45-29-17-16-28-43(45)51-52-53)34-56-48(38-20-8-3-9-21-38,39-22-10-4-11-23-39)40-24-12-5-13-25-40/h2-33,44,50H,34H2,1H3/t44-,47?/m0/s1
InChIKeySSXFYMSXJAOGGZ-PEYYZDLFSA-N
XLogP10.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.39
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate?
The IUPAC name of benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate (CID 51341297) is benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate.
What is the SMILES notation for benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate?
The canonical SMILES for benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate is Cc1ccc(C(N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)On2nnc3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate?
The InChIKey is SSXFYMSXJAOGGZ-PEYYZDLFSA-N. The full InChI is InChI=1S/C48H39ClN4O2S/c1-35-30-32-37(33-31-35)47(36-18-6-2-7-19-36,41-26-14-15-27-42(41)49)50-44(46(54)55-53-45-29-17-16-28-43(45)51-52-53)34-56-48(38-20-8-3-9-21-38,39-22-10-4-11-23-39)40-24-12-5-13-25-40/h2-33,44,50H,34H2,1H3/t44-,47?/m0/s1.
What are the key properties of benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate?
benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate has a molecular weight of 771.39 g/mol, XLogP of 10.02, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl (2R)-2-[[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl]amino]-3-tritylsulfanylpropanoate is sourced from PubChem (CID 51341297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).