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

C35H52N8O9S2 — CID 167038618

IUPACtert-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
SMILESCCCSc1c2ccc([n+]1[O-])C(=O)NCCN(CCNC(=O)OC(C)(C)C)CCNC(=O)c1ccc(c(SCCC)[n+]1[O-])C(=O)NCCOCCNC2=O
InChIInChI=1S/C35H52N8O9S2/c1-6-22-53-32-24-8-10-26(42(32)49)30(46)36-12-17-41(19-14-40-34(48)52-35(3,4)5)18-13-37-31(47)27-11-9-25(33(43(27)50)54-23-7-2)29(45)39-16-21-51-20-15-38-28(24)44/h8-11H,6-7,12-23H2,1-5H3,(H,36,46)(H,37,47)(H,38,44)(H,39,45)(H,40,48)
InChIKeyGJMIGGORRIPOCA-UHFFFAOYSA-N
MW792.98 g/mol
LogP1.43
Rot. Bonds9

About 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

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 (PubChem CID 167038618) has the molecular formula C35H52N8O9S2 and a molecular weight of 792.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167038618
Molecular FormulaC35H52N8O9S2
Molecular Weight792.98 g/mol
Exact Mass792.33
IUPAC Nametert-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
SMILESCCCSc1c2ccc([n+]1[O-])C(=O)NCCN(CCNC(=O)OC(C)(C)C)CCNC(=O)c1ccc(c(SCCC)[n+]1[O-])C(=O)NCCOCCNC2=O
InChIInChI=1S/C35H52N8O9S2/c1-6-22-53-32-24-8-10-26(42(32)49)30(46)36-12-17-41(19-14-40-34(48)52-35(3,4)5)18-13-37-31(47)27-11-9-25(33(43(27)50)54-23-7-2)29(45)39-16-21-51-20-15-38-28(24)44/h8-11H,6-7,12-23H2,1-5H3,(H,36,46)(H,37,47)(H,38,44)(H,39,45)(H,40,48)
InChIKeyGJMIGGORRIPOCA-UHFFFAOYSA-N
XLogP1.43
TPSA221.08 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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(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 with MolForge

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Related Compounds

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
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-[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-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate
CID 118446356
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
N-(2-morpholin-4-ylethyl)-4-propoxybenzamide chloride
CID 53352023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCSc1c2ccc([n+]1[O-])C(=O)NCCN(CCNC(=O)OC(C)(C)C)CCNC(=O)c1ccc(c(SCCC)[n+]1[O-])C(=O)NCCOCCNC2=O.
What is the InChIKey of 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?
The InChIKey is GJMIGGORRIPOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N8O9S2/c1-6-22-53-32-24-8-10-26(42(32)49)30(46)36-12-17-41(19-14-40-34(48)52-35(3,4)5)18-13-37-31(47)27-11-9-25(33(43(27)50)54-23-7-2)29(45)39-16-21-51-20-15-38-28(24)44/h8-11H,6-7,12-23H2,1-5H3,(H,36,46)(H,37,47)(H,38,44)(H,39,45)(H,40,48).
What are the key properties of 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?
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 has a molecular weight of 792.98 g/mol, XLogP of 1.43, 9 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(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 is sourced from PubChem (CID 167038618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).