4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

C21H29ClN4O5S — CID 118753444

IUPAC4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
SMILESCC(=O)NC(CSCCN(CCCl)c1ccc2nc(CCCC(=O)O)n(C)c2c1)C(=O)O
InChIInChI=1S/C21H29ClN4O5S/c1-14(27)23-17(21(30)31)13-32-11-10-26(9-8-22)15-6-7-16-18(12-15)25(2)19(24-16)4-3-5-20(28)29/h6-7,12,17H,3-5,8-11,13H2,1-2H3,(H,23,27)(H,28,29)(H,30,31)
InChIKeyANGZWXXLKYSWHP-UHFFFAOYSA-N
MW485.01 g/mol
LogP2.35
Rot. Bonds14

About 4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid (PubChem CID 118753444) has the molecular formula C21H29ClN4O5S and a molecular weight of 485.01 g/mol. Its IUPAC name is 4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
PubChem CID118753444
Molecular FormulaC21H29ClN4O5S
Molecular Weight485.01 g/mol
Exact Mass484.15
IUPAC Name4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
SMILESCC(=O)NC(CSCCN(CCCl)c1ccc2nc(CCCC(=O)O)n(C)c2c1)C(=O)O
InChIInChI=1S/C21H29ClN4O5S/c1-14(27)23-17(21(30)31)13-32-11-10-26(9-8-22)15-6-7-16-18(12-15)25(2)19(24-16)4-3-5-20(28)29/h6-7,12,17H,3-5,8-11,13H2,1-2H3,(H,23,27)(H,28,29)(H,30,31)
InChIKeyANGZWXXLKYSWHP-UHFFFAOYSA-N
XLogP2.35
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 75212896
4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
CID 165428987
amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 118182473
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
CID 118314753
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 71543132
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
CID 75201852
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950
ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 171477650

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The IUPAC name of 4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid (CID 118753444) is 4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The canonical SMILES for 4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid is CC(=O)NC(CSCCN(CCCl)c1ccc2nc(CCCC(=O)O)n(C)c2c1)C(=O)O.
What is the InChIKey of 4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The InChIKey is ANGZWXXLKYSWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O5S/c1-14(27)23-17(21(30)31)13-32-11-10-26(9-8-22)15-6-7-16-18(12-15)25(2)19(24-16)4-3-5-20(28)29/h6-7,12,17H,3-5,8-11,13H2,1-2H3,(H,23,27)(H,28,29)(H,30,31).
What are the key properties of 4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid has a molecular weight of 485.01 g/mol, XLogP of 2.35, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 118753444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).