N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide

C36H48Br2N8O4 — CID 20871668

About N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide

N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide (PubChem CID 20871668) has the molecular formula C36H48Br2N8O4 and a molecular weight of 816.64 g/mol. Its IUPAC name is N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide
• PubChem CID: 20871668
• Molecular Formula: C36H48Br2N8O4
• Molecular Weight: 816.64 g/mol
• Exact Mass: 814.22
• IUPAC Name: N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide
• SMILES: CN1CCC(N2CCN(CC(=O)N[C@H](CC(=O)c3cc(Br)c(N)c(Br)c3)C(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C36H48Br2N8O4/c1-42-11-7-26(8-12-42)44-18-16-43(17-19-44)23-33(48)40-31(22-32(47)25-20-28(37)34(39)29(38)21-25)35(49)45-13-9-27(10-14-45)46-15-6-24-4-2-3-5-30(24)41-36(46)50/h2-5,20-21,26-27,31H,6-19,22-23,39H2,1H3,(H,40,48)(H,41,50)/t31-/m1/s1
• InChIKey: UOFNDHCWTAONSO-WJOKGBTCSA-N
• XLogP: 3.64
• TPSA: 134.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	816.64
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide?

The IUPAC name of N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide (CID 20871668) is N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide.

What is the SMILES notation for N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide?

The canonical SMILES for N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide is CN1CCC(N2CCN(CC(=O)N[C@H](CC(=O)c3cc(Br)c(N)c(Br)c3)C(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide?

The InChIKey is UOFNDHCWTAONSO-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H48Br2N8O4/c1-42-11-7-26(8-12-42)44-18-16-43(17-19-44)23-33(48)40-31(22-32(47)25-20-28(37)34(39)29(38)21-25)35(49)45-13-9-27(10-14-45)46-15-6-24-4-2-3-5-30(24)41-36(46)50/h2-5,20-21,26-27,31H,6-19,22-23,39H2,1H3,(H,40,48)(H,41,50)/t31-/m1/s1.

What are the key properties of N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide?

N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide has a molecular weight of 816.64 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 20871668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).