tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C54H93N3O13S — CID 118647591

IUPACtert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)OCC(C(C)(C)C)(C(C)(C)C)C(N(CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C54H93N3O13S/c1-37-26-28-38(29-27-37)71(64,65)66-36-53(45(2,3)4,46(5,6)7)54(47(8,9)10,48(11,12)13)57(30-39(58)55(32-41(60)67-49(14,15)16)33-42(61)68-50(17,18)19)31-40(59)56(34-43(62)69-51(20,21)22)35-44(63)70-52(23,24)25/h26-29H,30-36H2,1-25H3
InChIKeyOEGBKKKGGUKTMB-UHFFFAOYSA-N
MW1024.41 g/mol
LogP8.94
Rot. Bonds18

About tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 118647591) has the molecular formula C54H93N3O13S and a molecular weight of 1024.41 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID118647591
Molecular FormulaC54H93N3O13S
Molecular Weight1024.41 g/mol
Exact Mass1023.64
IUPAC Nametert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)OCC(C(C)(C)C)(C(C)(C)C)C(N(CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C54H93N3O13S/c1-37-26-28-38(29-27-37)71(64,65)66-36-53(45(2,3)4,46(5,6)7)54(47(8,9)10,48(11,12)13)57(30-39(58)55(32-41(60)67-49(14,15)16)33-42(61)68-50(17,18)19)31-40(59)56(34-43(62)69-51(20,21)22)35-44(63)70-52(23,24)25/h26-29H,30-36H2,1-25H3
InChIKeyOEGBKKKGGUKTMB-UHFFFAOYSA-N
XLogP8.94
TPSA192.43 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.41
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
tert-butyl 2-[2-[2-tert-butylperoxyethyl-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl-[2-[2-(4-methylphenyl)sulfonyloxyethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
CID 59865456
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
CID 175321323
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate
CID 166525082
[3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate
CID 168947786

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 118647591) is tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is Cc1ccc(S(=O)(=O)OCC(C(C)(C)C)(C(C)(C)C)C(N(CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)(C(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is OEGBKKKGGUKTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H93N3O13S/c1-37-26-28-38(29-27-37)71(64,65)66-36-53(45(2,3)4,46(5,6)7)54(47(8,9)10,48(11,12)13)57(30-39(58)55(32-41(60)67-49(14,15)16)33-42(61)68-50(17,18)19)31-40(59)56(34-43(62)69-51(20,21)22)35-44(63)70-52(23,24)25/h26-29H,30-36H2,1-25H3.
What are the key properties of tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 1024.41 g/mol, XLogP of 8.94, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethyl]-[3,4-ditert-butyl-2,2,5,5-tetramethyl-4-[(4-methylphenyl)sulfonyloxymethyl]hexan-3-yl]amino]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 118647591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).