N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide

C26H26N4O7 — CID 59960917

About N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide

N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide (PubChem CID 59960917) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide
• PubChem CID: 59960917
• Molecular Formula: C26H26N4O7
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide
• SMILES: CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)C(=O)c2ccccc2)CN(C(C)=O)c2ccccc21
• InChI: InChI=1S/C26H26N4O7/c1-16(32)12-19(15-31)27-23(34)14-30-22-11-7-6-10-21(22)29(17(2)33)13-20(26(30)37)28-25(36)24(35)18-8-4-3-5-9-18/h3-11,15,19-20H,12-14H2,1-2H3,(H,27,34)(H,28,36)/t19-,20-/m0/s1
• InChIKey: ROYGDIXJHMDDTG-PMACEKPBSA-N
• XLogP: 0.42
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	2
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 N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide?

The IUPAC name of N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide (CID 59960917) is N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide.

What is the SMILES notation for N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide?

The canonical SMILES for N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide is CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)C(=O)c2ccccc2)CN(C(C)=O)c2ccccc21.

What is the InChIKey of N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide?

The InChIKey is ROYGDIXJHMDDTG-PMACEKPBSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-16(32)12-19(15-31)27-23(34)14-30-22-11-7-6-10-21(22)29(17(2)33)13-20(26(30)37)28-25(36)24(35)18-8-4-3-5-9-18/h3-11,15,19-20H,12-14H2,1-2H3,(H,27,34)(H,28,36)/t19-,20-/m0/s1.

What are the key properties of N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide?

N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide has a molecular weight of 506.52 g/mol, XLogP of 0.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide is sourced from PubChem (CID 59960917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).