2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide

C24H35N4O8P — CID 54472480

About 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide

2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide (PubChem CID 54472480) has the molecular formula C24H35N4O8P and a molecular weight of 538.54 g/mol. Its IUPAC name is 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
• PubChem CID: 54472480
• Molecular Formula: C24H35N4O8P
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
• SMILES: CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)CP(=O)(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OC
• InChI: InChI=1S/C24H35N4O8P/c1-14(2)10-16(21(29)26-18(11-15(3)4)22(30)25-5)12-37(35,36-6)13-27-23(31)17-8-7-9-19(28(33)34)20(17)24(27)32/h7-9,14-16,18H,10-13H2,1-6H3,(H,25,30)(H,26,29)
• InChIKey: XJHHODISGXBDLX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 165.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

The IUPAC name of 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide (CID 54472480) is 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide.

What is the SMILES notation for 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

The canonical SMILES for 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide is CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)CP(=O)(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OC.

What is the InChIKey of 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

The InChIKey is XJHHODISGXBDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N4O8P/c1-14(2)10-16(21(29)26-18(11-15(3)4)22(30)25-5)12-37(35,36-6)13-27-23(31)17-8-7-9-19(28(33)34)20(17)24(27)32/h7-9,14-16,18H,10-13H2,1-6H3,(H,25,30)(H,26,29).

What are the key properties of 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide?

2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide has a molecular weight of 538.54 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide is sourced from PubChem (CID 54472480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).