2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid

C31H31N5O7 — CID 15956493

IUPAC2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1
InChIInChI=1S/C31H31N5O7/c37-16-6-5-15-34-24-8-2-1-7-23(24)32-27(34)18-36-26-10-4-3-9-25(26)35(31(36)43)17-21-11-13-22(14-12-21)30(42)33(19-28(38)39)20-29(40)41/h1-4,7-14,37H,5-6,15-20H2,(H,38,39)(H,40,41)
InChIKeyNFFBEMBZWYZTPS-UHFFFAOYSA-N
MW585.62 g/mol
LogP2.63
Rot. Bonds13

About 2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid

2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid (PubChem CID 15956493) has the molecular formula C31H31N5O7 and a molecular weight of 585.62 g/mol. Its IUPAC name is 2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid
PubChem CID15956493
Molecular FormulaC31H31N5O7
Molecular Weight585.62 g/mol
Exact Mass585.22
IUPAC Name2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1
InChIInChI=1S/C31H31N5O7/c37-16-6-5-15-34-24-8-2-1-7-23(24)32-27(34)18-36-26-10-4-3-9-25(26)35(31(36)43)17-21-11-13-22(14-12-21)30(42)33(19-28(38)39)20-29(40)41/h1-4,7-14,37H,5-6,15-20H2,(H,38,39)(H,40,41)
InChIKeyNFFBEMBZWYZTPS-UHFFFAOYSA-N
XLogP2.63
TPSA159.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid (CID 15956493) is 2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1.
What is the InChIKey of 2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid?
The InChIKey is NFFBEMBZWYZTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O7/c37-16-6-5-15-34-24-8-2-1-7-23(24)32-27(34)18-36-26-10-4-3-9-25(26)35(31(36)43)17-21-11-13-22(14-12-21)30(42)33(19-28(38)39)20-29(40)41/h1-4,7-14,37H,5-6,15-20H2,(H,38,39)(H,40,41).
What are the key properties of 2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid?
2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid has a molecular weight of 585.62 g/mol, XLogP of 2.63, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 15956493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).