5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

C31H43N5O4S2+2 — CID 59951062

IUPAC5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C3C(Sc4nc5cc(CC[N+]67CC[N+](CCCN)(CC6)CC7)ccc5s4)CCCC3C12
InChIInChI=1S/C31H42N5O4S2/c1-19(37)25-27-21-4-2-5-24(26(21)28(30(39)40)34(27)29(25)38)42-31-33-22-18-20(6-7-23(22)41-31)8-11-36-15-12-35(13-16-36,14-17-36)10-3-9-32/h6-7,18-19,21,24-25,27,37H,2-5,8-17,32H2,1H3/q+1/p+1
InChIKeyREHJUGJPJVHGLO-UHFFFAOYSA-O
MW613.85 g/mol
LogP2.67
Rot. Bonds10

About 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (PubChem CID 59951062) has the molecular formula C31H43N5O4S2+2 and a molecular weight of 613.85 g/mol. Its IUPAC name is 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
PubChem CID59951062
Molecular FormulaC31H43N5O4S2+2
Molecular Weight613.85 g/mol
Exact Mass613.27
IUPAC Name5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C3C(Sc4nc5cc(CC[N+]67CC[N+](CCCN)(CC6)CC7)ccc5s4)CCCC3C12
InChIInChI=1S/C31H42N5O4S2/c1-19(37)25-27-21-4-2-5-24(26(21)28(30(39)40)34(27)29(25)38)42-31-33-22-18-20(6-7-23(22)41-31)8-11-36-15-12-35(13-16-36,14-17-36)10-3-9-32/h6-7,18-19,21,24-25,27,37H,2-5,8-17,32H2,1H3/q+1/p+1
InChIKeyREHJUGJPJVHGLO-UHFFFAOYSA-O
XLogP2.67
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.85
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[5-[[4-(methylsulfonylmethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-benzothiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
CID 159449723
1-(1-hydroxyethyl)-5-[9-[2-[4-(3-hydroxypropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 59951069
(1S,5S,8aS,8bR)-5-(2-hydroxyethoxy)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 10473013
(1S,5S,8aS,8bR)-5-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 10384232
(1S,5S,8aS,8bR)-5-[(4-cyanophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67807280
1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 59951138
(4S,5R,6S)-3-[[9-[2-[4-(5-aminopentyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59894879
(4R,5S,6S)-3-(2-aminoethylsulfanyl)-4-(3-aminopropyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22877520
benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10894009
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
(4R,5S,6S)-3-[(2R)-2-[(2-carbamoyl-4-pyridinyl)methyl]pyrrolidin-1-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57077959
(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-[2-hydroxyethylcarbamoyl(methyl)amino]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67810030

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The IUPAC name of 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (CID 59951062) is 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.
What is the SMILES notation for 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The canonical SMILES for 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C3C(Sc4nc5cc(CC[N+]67CC[N+](CCCN)(CC6)CC7)ccc5s4)CCCC3C12.
What is the InChIKey of 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The InChIKey is REHJUGJPJVHGLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H42N5O4S2/c1-19(37)25-27-21-4-2-5-24(26(21)28(30(39)40)34(27)29(25)38)42-31-33-22-18-20(6-7-23(22)41-31)8-11-36-15-12-35(13-16-36,14-17-36)10-3-9-32/h6-7,18-19,21,24-25,27,37H,2-5,8-17,32H2,1H3/q+1/p+1.
What are the key properties of 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid has a molecular weight of 613.85 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-[4-(3-aminopropyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]-1,3-benzothiazol-2-yl]sulfanyl]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is sourced from PubChem (CID 59951062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).