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

C24H25N3O3 — CID 169180858

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

ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 169180858) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
• PubChem CID: 169180858
• Molecular Formula: C24H25N3O3
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.19
• IUPAC Name: ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
• SMILES: CCOC(=O)CN1C(=O)[C@H]([C@@H](C)CC)N=C(c2ccccc2)c2cc(C#N)ccc21
• InChI: InChI=1S/C24H25N3O3/c1-4-16(3)22-24(29)27(15-21(28)30-5-2)20-12-11-17(14-25)13-19(20)23(26-22)18-9-7-6-8-10-18/h6-13,16,22H,4-5,15H2,1-3H3/t16-,22-/m0/s1
• InChIKey: MHRRMJAJYJIKSU-AOMKIAJQSA-N
• XLogP: 3.72
• TPSA: 82.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?

The IUPAC name of ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate (CID 169180858) is ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?

The canonical SMILES for ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate is CCOC(=O)CN1C(=O)[C@H]([C@@H](C)CC)N=C(c2ccccc2)c2cc(C#N)ccc21.

What is the InChIKey of ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?

The InChIKey is MHRRMJAJYJIKSU-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-4-16(3)22-24(29)27(15-21(28)30-5-2)20-12-11-17(14-25)13-19(20)23(26-22)18-9-7-6-8-10-18/h6-13,16,22H,4-5,15H2,1-3H3/t16-,22-/m0/s1.

What are the key properties of ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?

ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 403.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 169180858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).