actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C24H24AcN4O8 — CID 59902589

About actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59902589) has the molecular formula C24H24AcN4O8 and a molecular weight of 723.48 g/mol. Its IUPAC name is actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59902589
• Molecular Formula: C24H24AcN4O8
• Molecular Weight: 723.48 g/mol
• Exact Mass: 723.19
• IUPAC Name: actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: O=C[C@H](CC(=O)O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccccc2)CN(C(=O)CO)c2ccccc21.[Ac]
• InChI: InChI=1S/C24H24N4O8.Ac/c29-13-16(10-22(33)34)25-20(31)12-28-19-9-5-4-8-18(19)27(21(32)14-30)11-17(24(28)36)26-23(35)15-6-2-1-3-7-15;/h1-9,13,16-17,30H,10-12,14H2,(H,25,31)(H,26,35)(H,33,34);/t16-,17-;/m0./s1
• InChIKey: KZIKXPMTYPRHAA-QJHJCNPRSA-N
• XLogP: -0.68
• TPSA: 173.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.48
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59902589) is actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccccc2)CN(C(=O)CO)c2ccccc21.[Ac].

What is the InChIKey of actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is KZIKXPMTYPRHAA-QJHJCNPRSA-N. The full InChI is InChI=1S/C24H24N4O8.Ac/c29-13-16(10-22(33)34)25-20(31)12-28-19-9-5-4-8-18(19)27(21(32)14-30)11-17(24(28)36)26-23(35)15-6-2-1-3-7-15;/h1-9,13,16-17,30H,10-12,14H2,(H,25,31)(H,26,35)(H,33,34);/t16-,17-;/m0./s1.

What are the key properties of actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 723.48 g/mol, XLogP of -0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59902589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).