[2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium

C23H21N3O5WY-2 — CID 58176106

About [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium

[2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium (PubChem CID 58176106) has the molecular formula C23H21N3O5WY-2 and a molecular weight of 692.18 g/mol. Its IUPAC name is [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium.

Molecular Properties

• Compound Name: [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium
• PubChem CID: 58176106
• Molecular Formula: C23H21N3O5WY-2
• Molecular Weight: 692.18 g/mol
• Exact Mass: 692.01
• IUPAC Name: [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium
• SMILES: [CH2-][C@@H](CC(=O)O)C(=O)CC1N=C(c2ccccc2)c2ccccc2N(CC([NH-])=O)C1=O.[W].[Y]
• InChI: InChI=1S/C23H22N3O5.W.Y/c1-14(11-21(29)30)19(27)12-17-23(31)26(13-20(24)28)18-10-6-5-9-16(18)22(25-17)15-7-3-2-4-8-15;;/h2-10,14,17H,1,11-13H2,(H3,24,28,29,30);;/q-1;;/p-1/t14-,17?;;/m0../s1
• InChIKey: VIBNWJMDLMOSRO-CFDFAACASA-M
• XLogP: 2.70
• TPSA: 127.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.18
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium?

The IUPAC name of [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium (CID 58176106) is [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium.

What is the SMILES notation for [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium?

The canonical SMILES for [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium is [CH2-][C@@H](CC(=O)O)C(=O)CC1N=C(c2ccccc2)c2ccccc2N(CC([NH-])=O)C1=O.[W].[Y].

What is the InChIKey of [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium?

The InChIKey is VIBNWJMDLMOSRO-CFDFAACASA-M. The full InChI is InChI=1S/C23H22N3O5.W.Y/c1-14(11-21(29)30)19(27)12-17-23(31)26(13-20(24)28)18-10-6-5-9-16(18)22(25-17)15-7-3-2-4-8-15;;/h2-10,14,17H,1,11-13H2,(H3,24,28,29,30);;/q-1;;/p-1/t14-,17?;;/m0../s1.

What are the key properties of [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium?

[2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium has a molecular weight of 692.18 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[(3S)-4-carboxy-3-methanidyl-2-oxobutyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]azanide;tungsten;yttrium is sourced from PubChem (CID 58176106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).