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

C29H38N4O6 — CID 70656601

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

[3-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate (PubChem CID 70656601) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is [3-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate.

Molecular Properties

• Compound Name: [3-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate
• PubChem CID: 70656601
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: [3-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate
• SMILES: CCC(c1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2)N(Cc1cccnc1COC(C)=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H38N4O6/c1-9-23(19-12-13-21-24(15-19)32(8)26(36)29(6,7)25(35)31-21)33(27(37)39-28(3,4)5)16-20-11-10-14-30-22(20)17-38-18(2)34/h10-15,23H,9,16-17H2,1-8H3,(H,31,35)
• InChIKey: RSNQFEPZUZICPB-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• 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	4.97
H-Bond Donors ≤ 5	1
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-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate?

The IUPAC name of [3-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate (CID 70656601) is [3-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate.

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

The canonical SMILES for [3-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate is CCC(c1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2)N(Cc1cccnc1COC(C)=O)C(=O)OC(C)(C)C.

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

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

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

[3-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate has a molecular weight of 538.65 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2-methylpropan-2-yl)oxycarbonyl-[1-(3,3,5-trimethyl-2,4-dioxo-1H-1,5-benzodiazepin-7-yl)propyl]amino]methyl]-2-pyridinyl]methyl acetate is sourced from PubChem (CID 70656601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).