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

C21H21N5O4 — CID 10692763

IUPAC2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C21H21N5O4/c1-26-11-13-8-12(6-7-14(13)23-17(21(26)30)9-19(27)28)20(29)22-10-18-24-15-4-2-3-5-16(15)25-18/h2-8,17,23H,9-11H2,1H3,(H,22,29)(H,24,25)(H,27,28)/t17-/m0/s1
InChIKeyWYYLCRHWQCODSD-KRWDZBQOSA-N
MW407.43 g/mol
LogP1.72
Rot. Bonds5

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

2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 10692763) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID10692763
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C21H21N5O4/c1-26-11-13-8-12(6-7-14(13)23-17(21(26)30)9-19(27)28)20(29)22-10-18-24-15-4-2-3-5-16(15)25-18/h2-8,17,23H,9-11H2,1H3,(H,22,29)(H,24,25)(H,27,28)/t17-/m0/s1
InChIKeyWYYLCRHWQCODSD-KRWDZBQOSA-N
XLogP1.72
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 10692763) is 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is WYYLCRHWQCODSD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-26-11-13-8-12(6-7-14(13)23-17(21(26)30)9-19(27)28)20(29)22-10-18-24-15-4-2-3-5-16(15)25-18/h2-8,17,23H,9-11H2,1H3,(H,22,29)(H,24,25)(H,27,28)/t17-/m0/s1.
What are the key properties of 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 407.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-(1H-benzimidazol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 10692763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).