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

C25H24N4O8 — CID 59947680

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

(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59947680) has the molecular formula C25H24N4O8 and a molecular weight of 508.49 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59947680
• Molecular Formula: C25H24N4O8
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.16
• IUPAC Name: (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)C(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21
• InChI: InChI=1S/C25H24N4O8/c1-15(31)24(36)28-12-18(27-23(35)16-7-3-2-4-8-16)25(37)29(20-10-6-5-9-19(20)28)13-21(32)26-17(14-30)11-22(33)34/h2-10,14,17-18H,11-13H2,1H3,(H,26,32)(H,27,35)(H,33,34)/t17-,18-/m0/s1
• InChIKey: SFDLATNEECKVAT-ROUUACIJSA-N
• XLogP: -0.09
• TPSA: 170.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid (CID 59947680) is (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is CC(=O)C(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.

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

The InChIKey is SFDLATNEECKVAT-ROUUACIJSA-N. The full InChI is InChI=1S/C25H24N4O8/c1-15(31)24(36)28-12-18(27-23(35)16-7-3-2-4-8-16)25(37)29(20-10-6-5-9-19(20)28)13-21(32)26-17(14-30)11-22(33)34/h2-10,14,17-18H,11-13H2,1H3,(H,26,32)(H,27,35)(H,33,34)/t17-,18-/m0/s1.

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

(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 508.49 g/mol, XLogP of -0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59947680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).