2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid

C20H22ClN7O4S — CID 87324359

IUPAC2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid
SMILESCCC(SC(=O)c1ccc2nc(CNC(=O)c3nc(Cl)c(N)nc3N)n(CC)c2c1)C(=O)O
InChIInChI=1S/C20H22ClN7O4S/c1-3-12(19(30)31)33-20(32)9-5-6-10-11(7-9)28(4-2)13(25-10)8-24-18(29)14-16(22)27-17(23)15(21)26-14/h5-7,12H,3-4,8H2,1-2H3,(H,24,29)(H,30,31)(H4,22,23,27)
InChIKeyNQCIKYVNEIHCSK-UHFFFAOYSA-N
MW491.96 g/mol
LogP2.33
Rot. Bonds8

About 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid

2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid (PubChem CID 87324359) has the molecular formula C20H22ClN7O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid
PubChem CID87324359
Molecular FormulaC20H22ClN7O4S
Molecular Weight491.96 g/mol
Exact Mass491.11
IUPAC Name2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid
SMILESCCC(SC(=O)c1ccc2nc(CNC(=O)c3nc(Cl)c(N)nc3N)n(CC)c2c1)C(=O)O
InChIInChI=1S/C20H22ClN7O4S/c1-3-12(19(30)31)33-20(32)9-5-6-10-11(7-9)28(4-2)13(25-10)8-24-18(29)14-16(22)27-17(23)15(21)26-14/h5-7,12H,3-4,8H2,1-2H3,(H,24,29)(H,30,31)(H4,22,23,27)
InChIKeyNQCIKYVNEIHCSK-UHFFFAOYSA-N
XLogP2.33
TPSA179.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-6-chloro-N-[(6-ethoxy-1-ethylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 87324299
methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate
CID 87324143
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-6-fluorobenzimidazole-5-carboxylic acid
CID 122420228
3,5-diamino-6-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 87324571
2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylic acid
CID 122420200
3,5-diamino-6-chloro-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
CID 87324506
ethyl 2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-4-carboxylate
CID 122419574
3-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazole-5-carboxylic acid
CID 134560810
2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide
CID 154276731
3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
CID 122420219
3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
CID 53258353
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid
CID 122420216

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid (CID 87324359) is 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid is CCC(SC(=O)c1ccc2nc(CNC(=O)c3nc(Cl)c(N)nc3N)n(CC)c2c1)C(=O)O.
What is the InChIKey of 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid?
The InChIKey is NQCIKYVNEIHCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O4S/c1-3-12(19(30)31)33-20(32)9-5-6-10-11(7-9)28(4-2)13(25-10)8-24-18(29)14-16(22)27-17(23)15(21)26-14/h5-7,12H,3-4,8H2,1-2H3,(H,24,29)(H,30,31)(H4,22,23,27).
What are the key properties of 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid?
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid has a molecular weight of 491.96 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazole-5-carbonyl]sulfanylbutanoic acid is sourced from PubChem (CID 87324359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).