(2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide

C34H28N4O5 — CID 22984212

About (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide

(2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide (PubChem CID 22984212) has the molecular formula C34H28N4O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide
• PubChem CID: 22984212
• Molecular Formula: C34H28N4O5
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.21
• IUPAC Name: (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide
• SMILES: C[C@H](NC(=O)C(=O)c1ccccc1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2)C1=O
• InChI: InChI=1S/C34H28N4O5/c1-22(35-33(42)30(40)25-17-9-4-10-18-25)32(41)37-31-34(43)38(21-28(39)23-13-5-2-6-14-23)27-20-12-11-19-26(27)29(36-31)24-15-7-3-8-16-24/h2-20,22,31H,21H2,1H3,(H,35,42)(H,37,41)/t22-,31?/m0/s1
• InChIKey: WXVYBPMBLHWVNZ-DEUJGTPJSA-N
• XLogP: 3.58
• TPSA: 125.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide?

The IUPAC name of (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide (CID 22984212) is (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide.

What is the SMILES notation for (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide?

The canonical SMILES for (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide is C[C@H](NC(=O)C(=O)c1ccccc1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)c2ccccc2)C1=O.

What is the InChIKey of (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide?

The InChIKey is WXVYBPMBLHWVNZ-DEUJGTPJSA-N. The full InChI is InChI=1S/C34H28N4O5/c1-22(35-33(42)30(40)25-17-9-4-10-18-25)32(41)37-31-34(43)38(21-28(39)23-13-5-2-6-14-23)27-20-12-11-19-26(27)29(36-31)24-15-7-3-8-16-24/h2-20,22,31H,21H2,1H3,(H,35,42)(H,37,41)/t22-,31?/m0/s1.

What are the key properties of (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide?

(2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide has a molecular weight of 572.62 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide is sourced from PubChem (CID 22984212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).