(2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate

C45H44Br2N2O5S — CID 90711133

IUPAC(2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate
SMILESCc1cc(C)c(COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](COc2c(Br)cc(C#N)cc2Br)SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C45H44Br2N2O5S/c1-29-22-30(2)36(31(3)23-29)27-53-42(50)40(49-43(51)54-44(4,5)6)39(28-52-41-37(46)24-32(26-48)25-38(41)47)55-45(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-25,39-40H,27-28H2,1-6H3,(H,49,51)/t39-,40+/m1/s1
InChIKeyVVXJIKGQZFLTGM-PVXQIPPMSA-N
MW884.73 g/mol
LogP11.12
Rot. Bonds13

About (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate

(2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate (PubChem CID 90711133) has the molecular formula C45H44Br2N2O5S and a molecular weight of 884.73 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate
PubChem CID90711133
Molecular FormulaC45H44Br2N2O5S
Molecular Weight884.73 g/mol
Exact Mass882.13
IUPAC Name(2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate
SMILESCc1cc(C)c(COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](COc2c(Br)cc(C#N)cc2Br)SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C45H44Br2N2O5S/c1-29-22-30(2)36(31(3)23-29)27-53-42(50)40(49-43(51)54-44(4,5)6)39(28-52-41-37(46)24-32(26-48)25-38(41)47)55-45(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-25,39-40H,27-28H2,1-6H3,(H,49,51)/t39-,40+/m1/s1
InChIKeyVVXJIKGQZFLTGM-PVXQIPPMSA-N
XLogP11.12
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.73
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate with MolForge

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Related Compounds

(2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate
CID 70148904
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid
CID 20607143
(2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid
CID 102432705
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000
tert-butyl N-[(2-bromo-4-cyanophenyl)-phenylsulfanylmethyl]carbamate
CID 145008037
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
[4-[(4-methylphenyl)methoxy]phenyl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22899013
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 175818021
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate?
The IUPAC name of (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate (CID 90711133) is (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate is Cc1cc(C)c(COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](COc2c(Br)cc(C#N)cc2Br)SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate?
The InChIKey is VVXJIKGQZFLTGM-PVXQIPPMSA-N. The full InChI is InChI=1S/C45H44Br2N2O5S/c1-29-22-30(2)36(31(3)23-29)27-53-42(50)40(49-43(51)54-44(4,5)6)39(28-52-41-37(46)24-32(26-48)25-38(41)47)55-45(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-25,39-40H,27-28H2,1-6H3,(H,49,51)/t39-,40+/m1/s1.
What are the key properties of (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate?
(2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate has a molecular weight of 884.73 g/mol, XLogP of 11.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate is sourced from PubChem (CID 90711133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).