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

C22H23N5O5 — CID 18378722

IUPAC2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)N(CCO)c3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C22H23N5O5/c1-26-12-14-10-13(6-7-15(14)23-18(21(26)32)11-19(29)30)20(31)27(8-9-28)22-24-16-4-2-3-5-17(16)25-22/h2-7,10,18,23,28H,8-9,11-12H2,1H3,(H,24,25)(H,29,30)
InChIKeyYNXLRFZBLLTPDL-UHFFFAOYSA-N
MW437.46 g/mol
LogP1.43
Rot. Bonds6

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

2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 18378722) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID18378722
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)N(CCO)c3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C22H23N5O5/c1-26-12-14-10-13(6-7-15(14)23-18(21(26)32)11-19(29)30)20(31)27(8-9-28)22-24-16-4-2-3-5-17(16)25-22/h2-7,10,18,23,28H,8-9,11-12H2,1H3,(H,24,25)(H,29,30)
InChIKeyYNXLRFZBLLTPDL-UHFFFAOYSA-N
XLogP1.43
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.43
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-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 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) is 2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C(=O)N(CCO)c3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O.
What is the InChIKey of 2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is YNXLRFZBLLTPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-26-12-14-10-13(6-7-15(14)23-18(21(26)32)11-19(29)30)20(31)27(8-9-28)22-24-16-4-2-3-5-17(16)25-22/h2-7,10,18,23,28H,8-9,11-12H2,1H3,(H,24,25)(H,29,30).
What are the key properties of 2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 437.46 g/mol, XLogP of 1.43, 6 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-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 18378722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).