[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C27H51N7O9 — CID 19043146

About [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 19043146) has the molecular formula C27H51N7O9 and a molecular weight of 617.75 g/mol. Its IUPAC name is [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

• Compound Name: [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 19043146
• Molecular Formula: C27H51N7O9
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.37
• IUPAC Name: [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: CC(CCNCCCCNC(=O)C(O)C(=O)NCCCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O
• InChI: InChI=1S/C27H51N7O9/c1-19(32-24(38)39)13-18-28-14-11-12-16-30-22(37)20(35)21(36)29-15-9-7-5-6-8-10-17-31-23(33-25(40)41)34-26(42)43-27(2,3)4/h19-20,28,32,35H,5-18H2,1-4H3,(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H2,31,33,34,42)
• InChIKey: WEIDWGNSOVZRCE-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 239.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	9
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'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The IUPAC name of [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 19043146) is [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

What is the SMILES notation for [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The canonical SMILES for [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CC(CCNCCCCNC(=O)C(O)C(=O)NCCCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O.

What is the InChIKey of [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The InChIKey is WEIDWGNSOVZRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N7O9/c1-19(32-24(38)39)13-18-28-14-11-12-16-30-22(37)20(35)21(36)29-15-9-7-5-6-8-10-17-31-23(33-25(40)41)34-26(42)43-27(2,3)4/h19-20,28,32,35H,5-18H2,1-4H3,(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H2,31,33,34,42).

What are the key properties of [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 617.75 g/mol, XLogP of 1.48, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-hydroxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 19043146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).