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

C22H21N3O3 — CID 169181192

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 Name: 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
• PubChem CID: 169181192
• Molecular Formula: C22H21N3O3
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.16
• IUPAC Name: 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2cc(C#N)ccc2N(CC(=O)O)C1=O
• InChI: 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
• InChIKey: GIFHIAIHTCUREA-XOBRGWDASA-N
• XLogP: 3.24
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).