6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid

C32H48N9O6S+3 — CID 90766974

IUPAC6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid
SMILESCCCC(NC(=O)NC(CCCC[N+]12Cc3n(cc[n+]3CC)C1(C)n1cc[n+](CC)c1C2)C(=O)O)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C32H45N9O6S/c1-5-10-25(29(42)34-23-12-14-24(15-13-23)48(33,46)47)35-31(45)36-26(30(43)44)11-8-9-20-41-21-27-37(6-2)16-18-39(27)32(41,4)40-19-17-38(7-3)28(40)22-41/h12-19,25-26H,5-11,20-22H2,1-4H3,(H3-3,33,34,35,36,42,43,44,45,46,47)/p+3
InChIKeyJNMWGMXZCQFFQL-UHFFFAOYSA-Q
MW686.86 g/mol
LogP1.30
Rot. Bonds15

About 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid

6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 90766974) has the molecular formula C32H48N9O6S+3 and a molecular weight of 686.86 g/mol. Its IUPAC name is 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid
PubChem CID90766974
Molecular FormulaC32H48N9O6S+3
Molecular Weight686.86 g/mol
Exact Mass686.34
IUPAC Name6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid
SMILESCCCC(NC(=O)NC(CCCC[N+]12Cc3n(cc[n+]3CC)C1(C)n1cc[n+](CC)c1C2)C(=O)O)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C32H45N9O6S/c1-5-10-25(29(42)34-23-12-14-24(15-13-23)48(33,46)47)35-31(45)36-26(30(43)44)11-8-9-20-41-21-27-37(6-2)16-18-39(27)32(41,4)40-19-17-38(7-3)28(40)22-41/h12-19,25-26H,5-11,20-22H2,1-4H3,(H3-3,33,34,35,36,42,43,44,45,46,47)/p+3
InChIKeyJNMWGMXZCQFFQL-UHFFFAOYSA-Q
XLogP1.30
TPSA185.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.86
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid (CID 90766974) is 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid is CCCC(NC(=O)NC(CCCC[N+]12Cc3n(cc[n+]3CC)C1(C)n1cc[n+](CC)c1C2)C(=O)O)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is JNMWGMXZCQFFQL-UHFFFAOYSA-Q. The full InChI is InChI=1S/C32H45N9O6S/c1-5-10-25(29(42)34-23-12-14-24(15-13-23)48(33,46)47)35-31(45)36-26(30(43)44)11-8-9-20-41-21-27-37(6-2)16-18-39(27)32(41,4)40-19-17-38(7-3)28(40)22-41/h12-19,25-26H,5-11,20-22H2,1-4H3,(H3-3,33,34,35,36,42,43,44,45,46,47)/p+3.
What are the key properties of 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid?
6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 686.86 g/mol, XLogP of 1.30, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,11-diethyl-1-methyl-2,14-diaza-5,8,11-triazoniatetracyclo[6.6.0.02,6.010,14]tetradeca-3,5,10,12-tetraen-8-yl)-2-[[1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 90766974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).