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-hydroxyphenoxy)acetamide

C32H33Br2N5O6 — CID 20871682

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-hydroxyphenoxy)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-hydroxyphenoxy)acetamide (PubChem CID 20871682) has the molecular formula C32H33Br2N5O6 and a molecular weight of 743.45 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-hydroxyphenoxy)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-hydroxyphenoxy)acetamide
• PubChem CID: 20871682
• Molecular Formula: C32H33Br2N5O6
• Molecular Weight: 743.45 g/mol
• Exact Mass: 741.08
• 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-hydroxyphenoxy)acetamide
• SMILES: Nc1c(Br)cc(C(=O)C[C@@H](NC(=O)COc2ccc(O)cc2)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br
• InChI: InChI=1S/C32H33Br2N5O6/c33-24-15-20(16-25(34)30(24)35)28(41)17-27(36-29(42)18-45-23-7-5-22(40)6-8-23)31(43)38-12-10-21(11-13-38)39-14-9-19-3-1-2-4-26(19)37-32(39)44/h1-8,15-16,21,27,40H,9-14,17-18,35H2,(H,36,42)(H,37,44)/t27-/m1/s1
• InChIKey: KZFMITCLOWGJBT-HHHXNRCGSA-N
• XLogP: 4.72
• TPSA: 154.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.45
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
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]-2-(4-hydroxyphenoxy)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-hydroxyphenoxy)acetamide (CID 20871682) 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-hydroxyphenoxy)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-hydroxyphenoxy)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-hydroxyphenoxy)acetamide is Nc1c(Br)cc(C(=O)C[C@@H](NC(=O)COc2ccc(O)cc2)C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc1Br.

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-hydroxyphenoxy)acetamide?

The InChIKey is KZFMITCLOWGJBT-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H33Br2N5O6/c33-24-15-20(16-25(34)30(24)35)28(41)17-27(36-29(42)18-45-23-7-5-22(40)6-8-23)31(43)38-12-10-21(11-13-38)39-14-9-19-3-1-2-4-26(19)37-32(39)44/h1-8,15-16,21,27,40H,9-14,17-18,35H2,(H,36,42)(H,37,44)/t27-/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-hydroxyphenoxy)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-hydroxyphenoxy)acetamide has a molecular weight of 743.45 g/mol, XLogP of 4.72, 9 rotatable bonds, 4 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]-2-(4-hydroxyphenoxy)acetamide is sourced from PubChem (CID 20871682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).