4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid

C26H37N5O8S2 — CID 75212896

IUPAC4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid
SMILESCC(=O)NC(CSCCN(CCSCC(NC(C)=O)C(=O)O)c1ccc2c(c1)nc(CCCC(=O)O)n2C)C(=O)O
InChIInChI=1S/C26H37N5O8S2/c1-16(32)27-20(25(36)37)14-40-11-9-31(10-12-41-15-21(26(38)39)28-17(2)33)18-7-8-22-19(13-18)29-23(30(22)3)5-4-6-24(34)35/h7-8,13,20-21H,4-6,9-12,14-15H2,1-3H3,(H,27,32)(H,28,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyYSTNDPUOARKGRL-UHFFFAOYSA-N
MW611.74 g/mol
LogP1.43
Rot. Bonds19

About 4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid

4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid (PubChem CID 75212896) has the molecular formula C26H37N5O8S2 and a molecular weight of 611.74 g/mol. Its IUPAC name is 4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid
PubChem CID75212896
Molecular FormulaC26H37N5O8S2
Molecular Weight611.74 g/mol
Exact Mass611.21
IUPAC Name4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid
SMILESCC(=O)NC(CSCCN(CCSCC(NC(C)=O)C(=O)O)c1ccc2c(c1)nc(CCCC(=O)O)n2C)C(=O)O
InChIInChI=1S/C26H37N5O8S2/c1-16(32)27-20(25(36)37)14-40-11-9-31(10-12-41-15-21(26(38)39)28-17(2)33)18-7-8-22-19(13-18)29-23(30(22)3)5-4-6-24(34)35/h7-8,13,20-21H,4-6,9-12,14-15H2,1-3H3,(H,27,32)(H,28,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyYSTNDPUOARKGRL-UHFFFAOYSA-N
XLogP1.43
TPSA191.16 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 118753444
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 71260312
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-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
CID 165428987
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 71543132
methyl 2-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoylamino]propanoate
CID 75201852
4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083

Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid (CID 75212896) is 4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid is CC(=O)NC(CSCCN(CCSCC(NC(C)=O)C(=O)O)c1ccc2c(c1)nc(CCCC(=O)O)n2C)C(=O)O.
What is the InChIKey of 4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The InChIKey is YSTNDPUOARKGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O8S2/c1-16(32)27-20(25(36)37)14-40-11-9-31(10-12-41-15-21(26(38)39)28-17(2)33)18-7-8-22-19(13-18)29-23(30(22)3)5-4-6-24(34)35/h7-8,13,20-21H,4-6,9-12,14-15H2,1-3H3,(H,27,32)(H,28,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid?
4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid has a molecular weight of 611.74 g/mol, XLogP of 1.43, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 75212896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).