tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate

C39H64N8O9S2Si2 — CID 170928113

IUPACtert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCNC(=O)c2ccc(c(SCC[Si](C)(C)C)[n+]2[O-])C(=O)NCCOCCNC(=O)c2ccc([n+]([O-])c2SCC[Si](C)(C)C)C(=O)NCC1
InChIInChI=1S/C39H64N8O9S2Si2/c1-39(2,3)56-38(52)44-16-21-45-19-14-40-34(50)30-12-10-28(36(46(30)53)57-24-26-59(4,5)6)32(48)42-17-22-55-23-18-43-33(49)29-11-13-31(35(51)41-15-20-45)47(54)37(29)58-25-27-60(7,8)9/h10-13H,14-27H2,1-9H3,(H,40,50)(H,41,51)(H,42,48)(H,43,49)(H,44,52)
InChIKeyAJBPNKXYAKSNLC-UHFFFAOYSA-N
MW909.29 g/mol
LogP3.29
Rot. Bonds11

About tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate

tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate (PubChem CID 170928113) has the molecular formula C39H64N8O9S2Si2 and a molecular weight of 909.29 g/mol. Its IUPAC name is tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate
PubChem CID170928113
Molecular FormulaC39H64N8O9S2Si2
Molecular Weight909.29 g/mol
Exact Mass908.38
IUPAC Nametert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCNC(=O)c2ccc(c(SCC[Si](C)(C)C)[n+]2[O-])C(=O)NCCOCCNC(=O)c2ccc([n+]([O-])c2SCC[Si](C)(C)C)C(=O)NCC1
InChIInChI=1S/C39H64N8O9S2Si2/c1-39(2,3)56-38(52)44-16-21-45-19-14-40-34(50)30-12-10-28(36(46(30)53)57-24-26-59(4,5)6)32(48)42-17-22-55-23-18-43-33(49)29-11-13-31(35(51)41-15-20-45)47(54)37(29)58-25-27-60(7,8)9/h10-13H,14-27H2,1-9H3,(H,40,50)(H,41,51)(H,42,48)(H,43,49)(H,44,52)
InChIKeyAJBPNKXYAKSNLC-UHFFFAOYSA-N
XLogP3.29
TPSA221.08 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.29
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(propylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate
CID 167038618
tert-butyl N-[2-(12,13,25,26-tetrabutoxy-2,10,15,23-tetraoxo-19-propyl-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl)ethyl]carbamate
CID 118137115
copper 6-[2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]ethyl]-12,26-dihydroxy-2,10,15,23-tetraoxo-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaene-13,25-dithiolate
CID 170928119
tert-butyl N-[2-(40,41-dihydroxy-5,13-dioxo-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaen-9-yl)ethyl]carbamate
CID 10818855
tert-butyl N-[2-[bis[2-[[1-oxido-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-6-(2-trimethylsilylethylsulfanyl)pyridin-1-ium-2-carbonyl]amino]ethyl]amino]ethyl]carbamate
CID 163268785
tert-butyl N-[5-[[4-[2-[19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-12,13,25,26-tetramethyl-2,10,15,23-tetraoxo-3,6,9,16,19,22-hexazatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethylcarbamoyl]-2,3-bis(phenylmethoxy)benzoyl]amino]pentyl]carbamate
CID 129302787
tert-butyl N-[2-(3,3-dimethylpiperazin-1-yl)ethyl]carbamate
CID 155978007
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
tert-butyl N-[2-(1-oxo-3,4-dihydro-2H-pyrido[4,3-b]indol-5-yl)ethyl]carbamate
CID 118548650
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
tert-butyl N-[2-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]carbamate
CID 174763798

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate (CID 170928113) is tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCNC(=O)c2ccc(c(SCC[Si](C)(C)C)[n+]2[O-])C(=O)NCCOCCNC(=O)c2ccc([n+]([O-])c2SCC[Si](C)(C)C)C(=O)NCC1.
What is the InChIKey of tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate?
The InChIKey is AJBPNKXYAKSNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N8O9S2Si2/c1-39(2,3)56-38(52)44-16-21-45-19-14-40-34(50)30-12-10-28(36(46(30)53)57-24-26-59(4,5)6)32(48)42-17-22-55-23-18-43-33(49)29-11-13-31(35(51)41-15-20-45)47(54)37(29)58-25-27-60(7,8)9/h10-13H,14-27H2,1-9H3,(H,40,50)(H,41,51)(H,42,48)(H,43,49)(H,44,52).
What are the key properties of tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate?
tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate has a molecular weight of 909.29 g/mol, XLogP of 3.29, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[12,26-dioxido-2,10,15,23-tetraoxo-13,25-bis(2-trimethylsilylethylsulfanyl)-19-oxa-3,6,9,16,22-pentaza-12,26-diazoniatricyclo[22.2.2.211,14]triaconta-1(26),11,13,24,27,29-hexaen-6-yl]ethyl]carbamate is sourced from PubChem (CID 170928113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).