2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide

C29H39BrN3O6P — CID 54314125

About 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide

2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide (PubChem CID 54314125) has the molecular formula C29H39BrN3O6P and a molecular weight of 636.52 g/mol. Its IUPAC name is 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
• PubChem CID: 54314125
• Molecular Formula: C29H39BrN3O6P
• Molecular Weight: 636.52 g/mol
• Exact Mass: 635.18
• IUPAC Name: 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
• SMILES: CCOP(=O)(CC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)c2cccc3cc(Br)cc(c23)C1=O
• InChI: InChI=1S/C29H39BrN3O6P/c1-7-39-40(38,15-20(11-17(2)3)26(34)32-24(12-18(4)5)27(35)31-6)16-33-28(36)22-10-8-9-19-13-21(30)14-23(25(19)22)29(33)37/h8-10,13-14,17-18,20,24H,7,11-12,15-16H2,1-6H3,(H,31,35)(H,32,34)/t20?,24-,40?/m0/s1
• InChIKey: SMYMHACSIVVIRW-ZHLQBOKXSA-N
• XLogP: 5.41
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

The IUPAC name of 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide (CID 54314125) is 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide.

What is the SMILES notation for 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

The canonical SMILES for 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide is CCOP(=O)(CC(CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)c2cccc3cc(Br)cc(c23)C1=O.

What is the InChIKey of 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

The InChIKey is SMYMHACSIVVIRW-ZHLQBOKXSA-N. The full InChI is InChI=1S/C29H39BrN3O6P/c1-7-39-40(38,15-20(11-17(2)3)26(34)32-24(12-18(4)5)27(35)31-6)16-33-28(36)22-10-8-9-19-13-21(30)14-23(25(19)22)29(33)37/h8-10,13-14,17-18,20,24H,7,11-12,15-16H2,1-6H3,(H,31,35)(H,32,34)/t20?,24-,40?/m0/s1.

What are the key properties of 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide has a molecular weight of 636.52 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 54314125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).