2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid

C25H21N5O8 — CID 10142694

IUPAC2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3cc([N+](=O)[O-])ccc3OC)c1O)N=2
InChIInChI=1S/C25H21N5O8/c1-38-20-5-3-13(30(36)37)9-15(20)16-6-12(14(25(34)35)10-21(31)32)7-17(22(16)33)24-28-18-4-2-11(23(26)27)8-19(18)29-24/h2-9,14,24,33H,10H2,1H3,(H3,26,27)(H,31,32)(H,34,35)
InChIKeyHHBCSSWKTNVUNI-UHFFFAOYSA-N
MW519.47 g/mol
LogP1.85
Rot. Bonds9

About 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid

2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid (PubChem CID 10142694) has the molecular formula C25H21N5O8 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid
PubChem CID10142694
Molecular FormulaC25H21N5O8
Molecular Weight519.47 g/mol
Exact Mass519.14
IUPAC Name2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3cc([N+](=O)[O-])ccc3OC)c1O)N=2
InChIInChI=1S/C25H21N5O8/c1-38-20-5-3-13(30(36)37)9-15(20)16-6-12(14(25(34)35)10-21(31)32)7-17(22(16)33)24-28-18-4-2-11(23(26)27)8-19(18)29-24/h2-9,14,24,33H,10H2,1H3,(H3,26,27)(H,31,32)(H,34,35)
InChIKeyHHBCSSWKTNVUNI-UHFFFAOYSA-N
XLogP1.85
TPSA221.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid?
The IUPAC name of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid (CID 10142694) is 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid?
The canonical SMILES for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid is [H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3cc([N+](=O)[O-])ccc3OC)c1O)N=2.
What is the InChIKey of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid?
The InChIKey is HHBCSSWKTNVUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O8/c1-38-20-5-3-13(30(36)37)9-15(20)16-6-12(14(25(34)35)10-21(31)32)7-17(22(16)33)24-28-18-4-2-11(23(26)27)8-19(18)29-24/h2-9,14,24,33H,10H2,1H3,(H3,26,27)(H,31,32)(H,34,35).
What are the key properties of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid?
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid has a molecular weight of 519.47 g/mol, XLogP of 1.85, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-4-hydroxy-5-(2-methoxy-5-nitrophenyl)phenyl]butanedioic acid is sourced from PubChem (CID 10142694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).