2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid

C22H21N3O3 — CID 169181192

IUPAC2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(C#N)ccc2N(CC(=O)O)C1=O
InChIInChI=1S/C22H21N3O3/c1-3-14(2)20-22(28)25(13-19(26)27)18-10-9-15(12-23)11-17(18)21(24-20)16-7-5-4-6-8-16/h4-11,14,20H,3,13H2,1-2H3,(H,26,27)/t14-,20-/m0/s1
InChIKeyGIFHIAIHTCUREA-XOBRGWDASA-N
MW375.43 g/mol
LogP3.24
Rot. Bonds5

About 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 169181192) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID169181192
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(C#N)ccc2N(CC(=O)O)C1=O
InChIInChI=1S/C22H21N3O3/c1-3-14(2)20-22(28)25(13-19(26)27)18-10-9-15(12-23)11-17(18)21(24-20)16-7-5-4-6-8-16/h4-11,14,20H,3,13H2,1-2H3,(H,26,27)/t14-,20-/m0/s1
InChIKeyGIFHIAIHTCUREA-XOBRGWDASA-N
XLogP3.24
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-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-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 169181192) is 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid is CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(C#N)ccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is GIFHIAIHTCUREA-XOBRGWDASA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-14(2)20-22(28)25(13-19(26)27)18-10-9-15(12-23)11-17(18)21(24-20)16-7-5-4-6-8-16/h4-11,14,20H,3,13H2,1-2H3,(H,26,27)/t14-,20-/m0/s1.
What are the key properties of 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 375.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 169181192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).