[3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate

C29H38N4O6 — CID 70656600

About [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate

[3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate (PubChem CID 70656600) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate.

Molecular Properties

• Compound Name: [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate
• PubChem CID: 70656600
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3COC(C)=O)C(=O)OC(C)(C)C)ccc21
• InChI: InChI=1S/C29H38N4O6/c1-9-33-23-13-12-20(15-24(23)31(8)25(35)29(6,7)26(33)36)16-32(27(37)39-28(3,4)5)17-21-11-10-14-30-22(21)18-38-19(2)34/h10-15H,9,16-18H2,1-8H3
• InChIKey: PSWMLIAQZGKSOP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 109.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate?

The IUPAC name of [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate (CID 70656600) is [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate.

What is the SMILES notation for [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate?

The canonical SMILES for [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3cccnc3COC(C)=O)C(=O)OC(C)(C)C)ccc21.

What is the InChIKey of [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate?

The InChIKey is PSWMLIAQZGKSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-9-33-23-13-12-20(15-24(23)31(8)25(35)29(6,7)26(33)36)16-32(27(37)39-28(3,4)5)17-21-11-10-14-30-22(21)18-38-19(2)34/h10-15H,9,16-18H2,1-8H3.

What are the key properties of [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate?

[3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate has a molecular weight of 538.65 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-pyridinyl]methyl acetate is sourced from PubChem (CID 70656600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).