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

C26H49N7O9 — CID 19043078

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

[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 19043078) has the molecular formula C26H49N7O9 and a molecular weight of 603.72 g/mol. Its IUPAC name is [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-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-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 19043078
• Molecular Formula: C26H49N7O9
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.36
• IUPAC Name: [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: COC(C(=O)NCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)C(=O)NCCCCNCCC(C)NC(=O)O
• InChI: InChI=1S/C26H49N7O9/c1-18(31-23(36)37)12-17-27-13-10-11-15-29-21(35)19(41-5)20(34)28-14-8-6-7-9-16-30-22(32-24(38)39)33-25(40)42-26(2,3)4/h18-19,27,31H,6-17H2,1-5H3,(H,28,34)(H,29,35)(H,36,37)(H,38,39)(H2,30,32,33,40)
• InChIKey: ARRUBAMKAVUDGA-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 228.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-methoxy-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-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 19043078) is [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-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-methoxy-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-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is COC(C(=O)NCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)C(=O)NCCCCNCCC(C)NC(=O)O.

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

The InChIKey is ARRUBAMKAVUDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N7O9/c1-18(31-23(36)37)12-17-27-13-10-11-15-29-21(35)19(41-5)20(34)28-14-8-6-7-9-16-30-22(32-24(38)39)33-25(40)42-26(2,3)4/h18-19,27,31H,6-17H2,1-5H3,(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-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

[N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 603.72 g/mol, XLogP of 1.36, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[6-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 19043078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).