3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

C26H34ClN8O6+ — CID 122418575

IUPAC3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
SMILESCC[n+]1c(CNC(=O)c2nc(Cl)c(N)nc2N)n(C[C@@H]2CCCO2)c2cc(OCC(=O)N3C[C@@H](O)[C@H](O)C3)ccc21
InChIInChI=1S/C26H33ClN8O6/c1-2-34-16-6-5-14(41-13-21(38)33-11-18(36)19(37)12-33)8-17(16)35(10-15-4-3-7-40-15)20(34)9-30-26(39)22-24(28)32-25(29)23(27)31-22/h5-6,8,15,18-19,36-37H,2-4,7,9-13H2,1H3,(H4-,28,29,30,32,39)/p+1/t15-,18+,19+/m0/s1
InChIKeyLLSMOXWWQJOQED-KFKAGJAMSA-O
MW590.06 g/mol
LogP-0.39
Rot. Bonds9

About 3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 122418575) has the molecular formula C26H34ClN8O6+ and a molecular weight of 590.06 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
PubChem CID122418575
Molecular FormulaC26H34ClN8O6+
Molecular Weight590.06 g/mol
Exact Mass589.23
IUPAC Name3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
SMILESCC[n+]1c(CNC(=O)c2nc(Cl)c(N)nc2N)n(C[C@@H]2CCCO2)c2cc(OCC(=O)N3C[C@@H](O)[C@H](O)C3)ccc21
InChIInChI=1S/C26H33ClN8O6/c1-2-34-16-6-5-14(41-13-21(38)33-11-18(36)19(37)12-33)8-17(16)35(10-15-4-3-7-40-15)20(34)9-30-26(39)22-24(28)32-25(29)23(27)31-22/h5-6,8,15,18-19,36-37H,2-4,7,9-13H2,1H3,(H4-,28,29,30,32,39)/p+1/t15-,18+,19+/m0/s1
InChIKeyLLSMOXWWQJOQED-KFKAGJAMSA-O
XLogP-0.39
TPSA194.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane
CID 145120996
3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide
CID 126619637
3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 122420186
2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate
CID 162327763
3,5-diamino-N-[[5-(2-aminoethoxy)-3-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide chloride
CID 160747485
3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 86582968
3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122417607
2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]methylamino]acetate
CID 140663858
3,5-diamino-N-[[5-[4-[[bis(2,3,4,5,6-pentahydroxyhexyl)amino]methyl]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 155011284
3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;methyl 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 145120908
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methyl-N-[(3S)-2-oxooxolan-3-yl]benzimidazol-1-ium-5-carboxamide
CID 53257347
3,5-diamino-N-[[1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetate
CID 159565162

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide (CID 122418575) is 3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is CC[n+]1c(CNC(=O)c2nc(Cl)c(N)nc2N)n(C[C@@H]2CCCO2)c2cc(OCC(=O)N3C[C@@H](O)[C@H](O)C3)ccc21.
What is the InChIKey of 3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is LLSMOXWWQJOQED-KFKAGJAMSA-O. The full InChI is InChI=1S/C26H33ClN8O6/c1-2-34-16-6-5-14(41-13-21(38)33-11-18(36)19(37)12-33)8-17(16)35(10-15-4-3-7-40-15)20(34)9-30-26(39)22-24(28)32-25(29)23(27)31-22/h5-6,8,15,18-19,36-37H,2-4,7,9-13H2,1H3,(H4-,28,29,30,32,39)/p+1/t15-,18+,19+/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 590.06 g/mol, XLogP of -0.39, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 122418575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).