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]-4-(4-methylpiperazin-1-yl)benzamide

C36H41Br2N7O4 — CID 20871673

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]-4-(4-methylpiperazin-1-yl)benzamide

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]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 20871673) has the molecular formula C36H41Br2N7O4 and a molecular weight of 795.58 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]-4-(4-methylpiperazin-1-yl)benzamide.

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]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 20871673
• Molecular Formula: C36H41Br2N7O4
• Molecular Weight: 795.58 g/mol
• Exact Mass: 793.16
• 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]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)N[C@H](CC(=O)c3cc(Br)c(N)c(Br)c3)C(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)cc2)CC1
• InChI: InChI=1S/C36H41Br2N7O4/c1-42-16-18-43(19-17-42)26-8-6-24(7-9-26)34(47)40-31(22-32(46)25-20-28(37)33(39)29(38)21-25)35(48)44-13-11-27(12-14-44)45-15-10-23-4-2-3-5-30(23)41-36(45)49/h2-9,20-21,27,31H,10-19,22,39H2,1H3,(H,40,47)(H,41,49)/t31-/m1/s1
• InChIKey: IGHCIHOHQXEVAD-WJOKGBTCSA-N
• XLogP: 5.00
• TPSA: 131.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-4-(4-methylpiperazin-1-yl)benzamide?

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]-4-(4-methylpiperazin-1-yl)benzamide (CID 20871673) 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]-4-(4-methylpiperazin-1-yl)benzamide.

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]-4-(4-methylpiperazin-1-yl)benzamide?

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]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=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]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is IGHCIHOHQXEVAD-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H41Br2N7O4/c1-42-16-18-43(19-17-42)26-8-6-24(7-9-26)34(47)40-31(22-32(46)25-20-28(37)33(39)29(38)21-25)35(48)44-13-11-27(12-14-44)45-15-10-23-4-2-3-5-30(23)41-36(45)49/h2-9,20-21,27,31H,10-19,22,39H2,1H3,(H,40,47)(H,41,49)/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]-4-(4-methylpiperazin-1-yl)benzamide?

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]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 795.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 20871673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).