[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C25H46FN7O8 — CID 19043094

About [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 19043094) has the molecular formula C25H46FN7O8 and a molecular weight of 591.68 g/mol. Its IUPAC name is [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

• Compound Name: [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 19043094
• Molecular Formula: C25H46FN7O8
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.34
• IUPAC Name: [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: CC(CCNCCCCNC(=O)C(F)C(=O)NCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O
• InChI: InChI=1S/C25H46FN7O8/c1-17(31-22(36)37)11-16-27-12-9-10-14-29-20(35)18(26)19(34)28-13-7-5-6-8-15-30-21(32-23(38)39)33-24(40)41-25(2,3)4/h17-18,27,31H,5-16H2,1-4H3,(H,28,34)(H,29,35)(H,36,37)(H,38,39)(H2,30,32,33,40)
• InChIKey: JJKXPCCHGLIXSK-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 219.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The IUPAC name of [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 19043094) is [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

What is the SMILES notation for [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The canonical SMILES for [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CC(CCNCCCCNC(=O)C(F)C(=O)NCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O.

What is the InChIKey of [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The InChIKey is JJKXPCCHGLIXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46FN7O8/c1-17(31-22(36)37)11-16-27-12-9-10-14-29-20(35)18(26)19(34)28-13-7-5-6-8-15-30-21(32-23(38)39)33-24(40)41-25(2,3)4/h17-18,27,31H,5-16H2,1-4H3,(H,28,34)(H,29,35)(H,36,37)(H,38,39)(H2,30,32,33,40).

What are the key properties of [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 591.68 g/mol, XLogP of 1.68, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-fluoro-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 19043094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).