ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate

C42H55NO7S — CID 69211675

IUPACditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate
SMILESCC(C)(C)OC(=O)CC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H55NO7S/c1-39(2,3)48-35(44)28-30(37(46)43-34(38(47)50-41(7,8)9)29-36(45)49-40(4,5)6)20-19-27-51-42(31-21-13-10-14-22-31,32-23-15-11-16-24-32)33-25-17-12-18-26-33/h10-18,21-26,30,34H,19-20,27-29H2,1-9H3,(H,43,46)
InChIKeyFOVFEJMDGXPRQT-UHFFFAOYSA-N
MW717.97 g/mol
LogP8.40
Rot. Bonds15

About ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate

ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate (PubChem CID 69211675) has the molecular formula C42H55NO7S and a molecular weight of 717.97 g/mol. Its IUPAC name is ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate
PubChem CID69211675
Molecular FormulaC42H55NO7S
Molecular Weight717.97 g/mol
Exact Mass717.37
IUPAC Nameditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate
SMILESCC(C)(C)OC(=O)CC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H55NO7S/c1-39(2,3)48-35(44)28-30(37(46)43-34(38(47)50-41(7,8)9)29-36(45)49-40(4,5)6)20-19-27-51-42(31-21-13-10-14-22-31,32-23-15-11-16-24-32)33-25-17-12-18-26-33/h10-18,21-26,30,34H,19-20,27-29H2,1-9H3,(H,43,46)
InChIKeyFOVFEJMDGXPRQT-UHFFFAOYSA-N
XLogP8.40
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.97
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate with MolForge

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Launch Full Analysis

Related Compounds

4-O-tert-butyl 1-O-methyl (2S)-2-[[(2R,5S)-5-amino-8-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-2-(tritylsulfanylmethyl)octanoyl]amino]butanedioate
CID 58468545
tert-butyl (2S)-2-amino-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-(2-tritylsulfanylethylamino)pentan-2-yl]amino]-5-oxopentanoate
CID 137456281
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
CID 153492232
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 154375895
tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate
CID 102202134
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
CID 86714692
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate?
The IUPAC name of ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate (CID 69211675) is ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate?
The canonical SMILES for ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate is CC(C)(C)OC(=O)CC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate?
The InChIKey is FOVFEJMDGXPRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55NO7S/c1-39(2,3)48-35(44)28-30(37(46)43-34(38(47)50-41(7,8)9)29-36(45)49-40(4,5)6)20-19-27-51-42(31-21-13-10-14-22-31,32-23-15-11-16-24-32)33-25-17-12-18-26-33/h10-18,21-26,30,34H,19-20,27-29H2,1-9H3,(H,43,46).
What are the key properties of ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate?
ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate has a molecular weight of 717.97 g/mol, XLogP of 8.40, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-tritylsulfanylpentanoyl]amino]butanedioate is sourced from PubChem (CID 69211675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).