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

C24H45N7O8 — CID 19043110

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

[N'-[6-[[2-[4-[3-(carboxyamino)butylamino]butylamino]-2-oxoacetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 19043110) has the molecular formula C24H45N7O8 and a molecular weight of 559.67 g/mol. Its IUPAC name is [N'-[6-[[2-[4-[3-(carboxyamino)butylamino]butylamino]-2-oxoacetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

• Compound Name: [N'-[6-[[2-[4-[3-(carboxyamino)butylamino]butylamino]-2-oxoacetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 19043110
• Molecular Formula: C24H45N7O8
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.33
• IUPAC Name: [N'-[6-[[2-[4-[3-(carboxyamino)butylamino]butylamino]-2-oxoacetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: CC(CCNCCCCNC(=O)C(=O)NCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O
• InChI: InChI=1S/C24H45N7O8/c1-17(29-21(34)35)11-16-25-12-9-10-14-27-19(33)18(32)26-13-7-5-6-8-15-28-20(30-22(36)37)31-23(38)39-24(2,3)4/h17,25,29H,5-16H2,1-4H3,(H,26,32)(H,27,33)(H,34,35)(H,36,37)(H2,28,30,31,38)
• InChIKey: MCKUADKHNGGANZ-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 219.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	1.34
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': 'diketo_group', '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-[[2-[4-[3-(carboxyamino)butylamino]butylamino]-2-oxoacetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The IUPAC name of [N'-[6-[[2-[4-[3-(carboxyamino)butylamino]butylamino]-2-oxoacetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 19043110) is [N'-[6-[[2-[4-[3-(carboxyamino)butylamino]butylamino]-2-oxoacetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

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

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

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

The InChIKey is MCKUADKHNGGANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N7O8/c1-17(29-21(34)35)11-16-25-12-9-10-14-27-19(33)18(32)26-13-7-5-6-8-15-28-20(30-22(36)37)31-23(38)39-24(2,3)4/h17,25,29H,5-16H2,1-4H3,(H,26,32)(H,27,33)(H,34,35)(H,36,37)(H2,28,30,31,38).

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

[N'-[6-[[2-[4-[3-(carboxyamino)butylamino]butylamino]-2-oxoacetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 559.67 g/mol, XLogP of 1.34, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[6-[[2-[4-[3-(carboxyamino)butylamino]butylamino]-2-oxoacetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 19043110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).