4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

C32H44N6O7 — CID 71260312

IUPAC4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
SMILESCn1c(CCCC(=O)O)nc2cc(N(CCO)CCOC(=O)CCCc3nc4cc(N(CCO)CCO)ccc4n3C)ccc21
InChIInChI=1S/C32H44N6O7/c1-35-28-12-10-24(22-26(28)33-29(35)5-3-7-31(42)43)38(15-19-41)16-20-45-32(44)8-4-6-30-34-25-21-23(9-11-27(25)36(30)2)37(13-17-39)14-18-40/h9-12,21-22,39-41H,3-8,13-20H2,1-2H3,(H,42,43)
InChIKeyVHWAIJZTTMEEBD-UHFFFAOYSA-N
MW624.74 g/mol
LogP2.02
Rot. Bonds19

About 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid (PubChem CID 71260312) has the molecular formula C32H44N6O7 and a molecular weight of 624.74 g/mol. Its IUPAC name is 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
PubChem CID71260312
Molecular FormulaC32H44N6O7
Molecular Weight624.74 g/mol
Exact Mass624.33
IUPAC Name4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
SMILESCn1c(CCCC(=O)O)nc2cc(N(CCO)CCOC(=O)CCCc3nc4cc(N(CCO)CCO)ccc4n3C)ccc21
InChIInChI=1S/C32H44N6O7/c1-35-28-12-10-24(22-26(28)33-29(35)5-3-7-31(42)43)38(15-19-41)16-20-45-32(44)8-4-6-30-34-25-21-23(9-11-27(25)36(30)2)37(13-17-39)14-18-40/h9-12,21-22,39-41H,3-8,13-20H2,1-2H3,(H,42,43)
InChIKeyVHWAIJZTTMEEBD-UHFFFAOYSA-N
XLogP2.02
TPSA166.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The IUPAC name of 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) is 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid is Cn1c(CCCC(=O)O)nc2cc(N(CCO)CCOC(=O)CCCc3nc4cc(N(CCO)CCO)ccc4n3C)ccc21.
What is the InChIKey of 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
The InChIKey is VHWAIJZTTMEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O7/c1-35-28-12-10-24(22-26(28)33-29(35)5-3-7-31(42)43)38(15-19-41)16-20-45-32(44)8-4-6-30-34-25-21-23(9-11-27(25)36(30)2)37(13-17-39)14-18-40/h9-12,21-22,39-41H,3-8,13-20H2,1-2H3,(H,42,43).
What are the key properties of 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid?
4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid has a molecular weight of 624.74 g/mol, XLogP of 2.02, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 71260312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).