tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane

C61H88N10O10S3 — CID 157080353

IUPACtert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane
SMILESC.CC(C)c1noc([C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)n1.CC(C)c1noc([C@H](CSSC[C@@H]2NC(=O)C(C(C)C)NC2=O)NC(=O)OC(C)(C)C)n1.CC[C@@H]1NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C31H35N3O3S.C20H33N5O5S2.C9H16N2O2.CH4/c1-22(2)27-33-28(37-34-27)26(32-29(35)36-30(3,4)5)21-38-31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25;1-10(2)14-17(27)21-12(16(26)23-14)8-31-32-9-13(22-19(28)29-20(5,6)7)18-24-15(11(3)4)25-30-18;1-4-6-8(12)11-7(5(2)3)9(13)10-6;/h6-20,22,26H,21H2,1-5H3,(H,32,35);10-14H,8-9H2,1-7H3,(H,21,27)(H,22,28)(H,23,26);5-7H,4H2,1-3H3,(H,10,13)(H,11,12);1H4/t26-;12-,13-,14?;6-,7-;/m000./s1
InChIKeyADLWWVVQLJLERF-ANSIJODCSA-N
MW1217.64 g/mol
LogP10.94
Rot. Bonds20

About tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane

tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane (PubChem CID 157080353) has the molecular formula C61H88N10O10S3 and a molecular weight of 1217.64 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane
PubChem CID157080353
Molecular FormulaC61H88N10O10S3
Molecular Weight1217.64 g/mol
Exact Mass1216.58
IUPAC Nametert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane
SMILESC.CC(C)c1noc([C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)n1.CC(C)c1noc([C@H](CSSC[C@@H]2NC(=O)C(C(C)C)NC2=O)NC(=O)OC(C)(C)C)n1.CC[C@@H]1NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C31H35N3O3S.C20H33N5O5S2.C9H16N2O2.CH4/c1-22(2)27-33-28(37-34-27)26(32-29(35)36-30(3,4)5)21-38-31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25;1-10(2)14-17(27)21-12(16(26)23-14)8-31-32-9-13(22-19(28)29-20(5,6)7)18-24-15(11(3)4)25-30-18;1-4-6-8(12)11-7(5(2)3)9(13)10-6;/h6-20,22,26H,21H2,1-5H3,(H,32,35);10-14H,8-9H2,1-7H3,(H,21,27)(H,22,28)(H,23,26);5-7H,4H2,1-3H3,(H,10,13)(H,11,12);1H4/t26-;12-,13-,14?;6-,7-;/m000./s1
InChIKeyADLWWVVQLJLERF-ANSIJODCSA-N
XLogP10.94
TPSA270.90 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001217.64
LogP ≤ 510.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane?
The IUPAC name of tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane (CID 157080353) is tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane.
What is the SMILES notation for tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane?
The canonical SMILES for tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane is C.CC(C)c1noc([C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)n1.CC(C)c1noc([C@H](CSSC[C@@H]2NC(=O)C(C(C)C)NC2=O)NC(=O)OC(C)(C)C)n1.CC[C@@H]1NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane?
The InChIKey is ADLWWVVQLJLERF-ANSIJODCSA-N. The full InChI is InChI=1S/C31H35N3O3S.C20H33N5O5S2.C9H16N2O2.CH4/c1-22(2)27-33-28(37-34-27)26(32-29(35)36-30(3,4)5)21-38-31(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25;1-10(2)14-17(27)21-12(16(26)23-14)8-31-32-9-13(22-19(28)29-20(5,6)7)18-24-15(11(3)4)25-30-18;1-4-6-8(12)11-7(5(2)3)9(13)10-6;/h6-20,22,26H,21H2,1-5H3,(H,32,35);10-14H,8-9H2,1-7H3,(H,21,27)(H,22,28)(H,23,26);5-7H,4H2,1-3H3,(H,10,13)(H,11,12);1H4/t26-;12-,13-,14?;6-,7-;/m000./s1.
What are the key properties of tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane?
tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane has a molecular weight of 1217.64 g/mol, XLogP of 10.94, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[[(2R)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyldisulfanyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;tert-butyl N-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-tritylsulfanylethyl]carbamate;(3S,6S)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione;methane is sourced from PubChem (CID 157080353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).