N-[(2S)-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]-N-(1H-indol-2-yl)formamide

C33H32Br2N6O4 — CID 87998621

About N-[(2S)-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]-N-(1H-indol-2-yl)formamide

N-[(2S)-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]-N-(1H-indol-2-yl)formamide (PubChem CID 87998621) has the molecular formula C33H32Br2N6O4 and a molecular weight of 736.47 g/mol. Its IUPAC name is N-[(2S)-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]-N-(1H-indol-2-yl)formamide.

Molecular Properties

• Compound Name: N-[(2S)-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]-N-(1H-indol-2-yl)formamide
• PubChem CID: 87998621
• Molecular Formula: C33H32Br2N6O4
• Molecular Weight: 736.47 g/mol
• Exact Mass: 734.09
• IUPAC Name: N-[(2S)-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]-N-(1H-indol-2-yl)formamide
• SMILES: Nc1c(Br)cc(C(=O)C[C@@H](C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)N(C=O)c2cc3ccccc3[nH]2)cc1Br
• InChI: InChI=1S/C33H32Br2N6O4/c34-24-15-22(16-25(35)31(24)36)29(43)18-28(41(19-42)30-17-21-6-2-4-8-27(21)37-30)32(44)39-12-10-23(11-13-39)40-14-9-20-5-1-3-7-26(20)38-33(40)45/h1-8,15-17,19,23,28,37H,9-14,18,36H2,(H,38,45)/t28-/m0/s1
• InChIKey: NABHIJXFDFWJLK-NDEPHWFRSA-N
• XLogP: 5.96
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.47
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-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]-N-(1H-indol-2-yl)formamide?

The IUPAC name of N-[(2S)-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]-N-(1H-indol-2-yl)formamide (CID 87998621) is N-[(2S)-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]-N-(1H-indol-2-yl)formamide.

What is the SMILES notation for N-[(2S)-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]-N-(1H-indol-2-yl)formamide?

The canonical SMILES for N-[(2S)-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]-N-(1H-indol-2-yl)formamide is Nc1c(Br)cc(C(=O)C[C@@H](C(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)N(C=O)c2cc3ccccc3[nH]2)cc1Br.

What is the InChIKey of N-[(2S)-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]-N-(1H-indol-2-yl)formamide?

The InChIKey is NABHIJXFDFWJLK-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H32Br2N6O4/c34-24-15-22(16-25(35)31(24)36)29(43)18-28(41(19-42)30-17-21-6-2-4-8-27(21)37-30)32(44)39-12-10-23(11-13-39)40-14-9-20-5-1-3-7-26(20)38-33(40)45/h1-8,15-17,19,23,28,37H,9-14,18,36H2,(H,38,45)/t28-/m0/s1.

What are the key properties of N-[(2S)-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]-N-(1H-indol-2-yl)formamide?

N-[(2S)-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]-N-(1H-indol-2-yl)formamide has a molecular weight of 736.47 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-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]-N-(1H-indol-2-yl)formamide is sourced from PubChem (CID 87998621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).