3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

C28H27N5O9S — CID 20670231

About 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid

3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 20670231) has the molecular formula C28H27N5O9S and a molecular weight of 609.62 g/mol. Its IUPAC name is 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 20670231
• Molecular Formula: C28H27N5O9S
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.15
• IUPAC Name: 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: CS(=O)(=O)CC(=O)N1CC(NC(=O)c2nccc3ccccc23)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21
• InChI: InChI=1S/C28H27N5O9S/c1-43(41,42)16-24(36)32-13-20(31-27(39)26-19-7-3-2-6-17(19)10-11-29-26)28(40)33(22-9-5-4-8-21(22)32)14-23(35)30-18(15-34)12-25(37)38/h2-11,15,18,20H,12-14,16H2,1H3,(H,30,35)(H,31,39)(H,37,38)
• InChIKey: ITJWZLHUGZSCEI-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 200.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 20670231) is 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CS(=O)(=O)CC(=O)N1CC(NC(=O)c2nccc3ccccc23)C(=O)N(CC(=O)NC(C=O)CC(=O)O)c2ccccc21.

What is the InChIKey of 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is ITJWZLHUGZSCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O9S/c1-43(41,42)16-24(36)32-13-20(31-27(39)26-19-7-3-2-6-17(19)10-11-29-26)28(40)33(22-9-5-4-8-21(22)32)14-23(35)30-18(15-34)12-25(37)38/h2-11,15,18,20H,12-14,16H2,1H3,(H,30,35)(H,31,39)(H,37,38).

What are the key properties of 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid?

3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 609.62 g/mol, XLogP of -0.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-(isoquinoline-1-carbonylamino)-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 20670231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).