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

C22H22N4O4 — CID 18394355

IUPAC2-[(2S)-7-(1H-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)NCc3cc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C22H22N4O4/c1-26-12-15-8-14(6-7-18(15)25-19(22(26)30)10-20(27)28)21(29)23-11-16-9-13-4-2-3-5-17(13)24-16/h2-9,19,24-25H,10-12H2,1H3,(H,23,29)(H,27,28)/t19-/m0/s1
InChIKeyGUDXBHTXBBCHBF-IBGZPJMESA-N
MW406.44 g/mol
LogP2.33
Rot. Bonds5

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

2-[(2S)-7-(1H-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 18394355) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[(2S)-7-(1H-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-7-(1H-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID18394355
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-[(2S)-7-(1H-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)NCc3cc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C22H22N4O4/c1-26-12-15-8-14(6-7-18(15)25-19(22(26)30)10-20(27)28)21(29)23-11-16-9-13-4-2-3-5-17(13)24-16/h2-9,19,24-25H,10-12H2,1H3,(H,23,29)(H,27,28)/t19-/m0/s1
InChIKeyGUDXBHTXBBCHBF-IBGZPJMESA-N
XLogP2.33
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-(1H-indol-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-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 18394355) is 2-[(2S)-7-(1H-indol-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-indol-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-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C(=O)NCc3cc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(2S)-7-(1H-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is GUDXBHTXBBCHBF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O4/c1-26-12-15-8-14(6-7-18(15)25-19(22(26)30)10-20(27)28)21(29)23-11-16-9-13-4-2-3-5-17(13)24-16/h2-9,19,24-25H,10-12H2,1H3,(H,23,29)(H,27,28)/t19-/m0/s1.
What are the key properties of 2-[(2S)-7-(1H-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2S)-7-(1H-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 406.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-(1H-indol-2-ylmethylcarbamoyl)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 18394355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).