2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide

C26H33N5O6 — CID 166709312

About 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide

2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide (PubChem CID 166709312) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide.

Molecular Properties

• Compound Name: 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide
• PubChem CID: 166709312
• Molecular Formula: C26H33N5O6
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.24
• IUPAC Name: 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide
• SMILES: CCC(NC(=O)C(CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H33N5O6/c1-4-20(23(32)25(34)27-16-19-12-8-9-13-22(19)31(36)37)29-24(33)21(14-17(2)3)30-26(35)28-15-18-10-6-5-7-11-18/h5-13,17,20-21H,4,14-16H2,1-3H3,(H,27,34)(H,29,33)(H2,28,30,35)
• InChIKey: UNOXDGQDTPELKY-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 159.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide?

The IUPAC name of 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide (CID 166709312) is 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide.

What is the SMILES notation for 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide?

The canonical SMILES for 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide is CCC(NC(=O)C(CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide?

The InChIKey is UNOXDGQDTPELKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-4-20(23(32)25(34)27-16-19-12-8-9-13-22(19)31(36)37)29-24(33)21(14-17(2)3)30-26(35)28-15-18-10-6-5-7-11-18/h5-13,17,20-21H,4,14-16H2,1-3H3,(H,27,34)(H,29,33)(H2,28,30,35).

What are the key properties of 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide?

2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide has a molecular weight of 511.58 g/mol, XLogP of 2.59, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylcarbamoylamino)-4-methyl-N-[1-[(2-nitrophenyl)methylamino]-1,2-dioxopentan-3-yl]pentanamide is sourced from PubChem (CID 166709312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).