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

C23H25N5O5 — CID 54356220

IUPAC2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCOCCN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C23H25N5O5/c1-33-9-8-28-13-15-10-14(6-7-16(15)25-19(23(28)32)11-21(29)30)22(31)24-12-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,8-9,11-13H2,1H3,(H,24,31)(H,26,27)(H,29,30)
InChIKeyUJGSCIVXCHSXBE-UHFFFAOYSA-N
MW451.48 g/mol
LogP1.74
Rot. Bonds8

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

2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 54356220) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID54356220
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCOCCN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C23H25N5O5/c1-33-9-8-28-13-15-10-14(6-7-16(15)25-19(23(28)32)11-21(29)30)22(31)24-12-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,8-9,11-13H2,1H3,(H,24,31)(H,26,27)(H,29,30)
InChIKeyUJGSCIVXCHSXBE-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-8-tritio-4-(tritiomethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 10764105
2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-1-(2-methoxyethyl)-3-oxo-4,5-dihydro-2H-1,4-benzodiazepin-2-yl]acetic acid
CID 70059074
4-(2-methoxyethyl)-2-(2-methoxy-2-oxoethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 10936604
N-(1H-benzimidazol-2-ylmethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18105228
2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 59061465
2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(4R)-5-[6-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-2-(carboxymethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]hexylamino]-4-[3-(2-ethoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 59061486
2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 18378722
methyl 2-[(2R)-7-[1H-benzimidazol-2-ylmethyl(heptyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 59054809
ethyl 2-[(2S)-4-methyl-7-[(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 150738887
2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345306
2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57294253
2-[7-[1H-benzimidazol-2-ylmethyl-[6-[[6-[(2E)-2-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]hexyl]carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20577729

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 54356220) is 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is COCCN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O.
What is the InChIKey of 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is UJGSCIVXCHSXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-33-9-8-28-13-15-10-14(6-7-16(15)25-19(23(28)32)11-21(29)30)22(31)24-12-20-26-17-4-2-3-5-18(17)27-20/h2-7,10,19,25H,8-9,11-13H2,1H3,(H,24,31)(H,26,27)(H,29,30).
What are the key properties of 2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 451.48 g/mol, XLogP of 1.74, 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)-4-(2-methoxyethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 54356220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).