(3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione

C49H66N6O6S6 — CID 159635306

IUPAC(3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione
SMILESCC(C)(C)SC[C@H]1NC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O.CC(C)(C)SC[C@H]1NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H](CSC(C)(C)C)NC2=O)NC1=O
InChIInChI=1S/C29H32N2O2S2.C20H34N4O4S4/c1-28(2,3)34-19-24-26(32)31-25(27(33)30-24)20-35-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;1-19(2,3)29-7-11-15(25)23-13(17(27)21-11)9-31-32-10-14-18(28)22-12(16(26)24-14)8-30-20(4,5)6/h4-18,24-25H,19-20H2,1-3H3,(H,30,33)(H,31,32);11-14H,7-10H2,1-6H3,(H,21,27)(H,22,28)(H,23,25)(H,24,26)/t24-,25+;11-,12-,13+,14+/m11/s1
InChIKeyMPQWBSUIIXGQIB-LGHSSIQOSA-N
MW1027.50 g/mol
LogP6.62
Rot. Bonds17

About (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione

(3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione (PubChem CID 159635306) has the molecular formula C49H66N6O6S6 and a molecular weight of 1027.50 g/mol. Its IUPAC name is (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione
PubChem CID159635306
Molecular FormulaC49H66N6O6S6
Molecular Weight1027.50 g/mol
Exact Mass1026.34
IUPAC Name(3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione
SMILESCC(C)(C)SC[C@H]1NC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O.CC(C)(C)SC[C@H]1NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H](CSC(C)(C)C)NC2=O)NC1=O
InChIInChI=1S/C29H32N2O2S2.C20H34N4O4S4/c1-28(2,3)34-19-24-26(32)31-25(27(33)30-24)20-35-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;1-19(2,3)29-7-11-15(25)23-13(17(27)21-11)9-31-32-10-14-18(28)22-12(16(26)24-14)8-30-20(4,5)6/h4-18,24-25H,19-20H2,1-3H3,(H,30,33)(H,31,32);11-14H,7-10H2,1-6H3,(H,21,27)(H,22,28)(H,23,25)(H,24,26)/t24-,25+;11-,12-,13+,14+/m11/s1
InChIKeyMPQWBSUIIXGQIB-LGHSSIQOSA-N
XLogP6.62
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001027.50
LogP ≤ 56.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione with MolForge

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Related Compounds

(3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 155542917
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
(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 86630475
(2S,6R,9S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-6,12-di(propan-2-yl)-2-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 71575596
N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide
CID 54478307
(3R,4R)-3-(1-hydroxyethyl)-4-tritylsulfanylazetidin-2-one
CID 67836097
tert-butyl 3-[(6S,9R,13R)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate
CID 173471064
2-tritylsulfanylethanethiol
CID 59035458
(5R)-5-[[[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]methyldisulfanyl]methyl]-3-phenylimidazolidine-2,4-dione
CID 92538299
3-(1-phenoxyethyl)-4-tritylsulfanylazetidin-2-one
CID 70499069
3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione
CID 5323610
2-(2-tert-butylsulfanylethyl)-2-phenylpropane-1,3-diol
CID 114271574

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione (CID 159635306) is (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione is CC(C)(C)SC[C@H]1NC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC1=O.CC(C)(C)SC[C@H]1NC(=O)[C@H](CSSC[C@@H]2NC(=O)[C@@H](CSC(C)(C)C)NC2=O)NC1=O.
What is the InChIKey of (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione?
The InChIKey is MPQWBSUIIXGQIB-LGHSSIQOSA-N. The full InChI is InChI=1S/C29H32N2O2S2.C20H34N4O4S4/c1-28(2,3)34-19-24-26(32)31-25(27(33)30-24)20-35-29(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;1-19(2,3)29-7-11-15(25)23-13(17(27)21-11)9-31-32-10-14-18(28)22-12(16(26)24-14)8-30-20(4,5)6/h4-18,24-25H,19-20H2,1-3H3,(H,30,33)(H,31,32);11-14H,7-10H2,1-6H3,(H,21,27)(H,22,28)(H,23,25)(H,24,26)/t24-,25+;11-,12-,13+,14+/m11/s1.
What are the key properties of (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione?
(3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione has a molecular weight of 1027.50 g/mol, XLogP of 6.62, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-(tert-butylsulfanylmethyl)-6-[[[(2R,5S)-5-(tert-butylsulfanylmethyl)-3,6-dioxopiperazin-2-yl]methyldisulfanyl]methyl]piperazine-2,5-dione;(3S,6R)-3-(tert-butylsulfanylmethyl)-6-(tritylsulfanylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 159635306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).