2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid

C23H25N5O5 — CID 70059074

IUPAC2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCOCCN1c2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2CNC(=O)C1CC(=O)O
InChIInChI=1S/C23H25N5O5/c1-33-9-8-28-18-7-6-14(10-15(18)12-24-23(32)19(28)11-21(29)30)22(31)25-13-20-26-16-4-2-3-5-17(16)27-20/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,32)(H,25,31)(H,26,27)(H,29,30)
InChIKeyFFNAMGVQGKFPPV-UHFFFAOYSA-N
MW451.48 g/mol
LogP1.42
Rot. Bonds8

About 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid

2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 70059074) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID70059074
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCOCCN1c2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2CNC(=O)C1CC(=O)O
InChIInChI=1S/C23H25N5O5/c1-33-9-8-28-18-7-6-14(10-15(18)12-24-23(32)19(28)11-21(29)30)22(31)25-13-20-26-16-4-2-3-5-17(16)27-20/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,32)(H,25,31)(H,26,27)(H,29,30)
InChIKeyFFNAMGVQGKFPPV-UHFFFAOYSA-N
XLogP1.42
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid (CID 70059074) is 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid is COCCN1c2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2CNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is FFNAMGVQGKFPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-33-9-8-28-18-7-6-14(10-15(18)12-24-23(32)19(28)11-21(29)30)22(31)25-13-20-26-16-4-2-3-5-17(16)27-20/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,32)(H,25,31)(H,26,27)(H,29,30).
What are the key properties of 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid?
2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 451.48 g/mol, XLogP of 1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 70059074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).