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

C28H53N7O9 — CID 19043088

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

[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 19043088) has the molecular formula C28H53N7O9 and a molecular weight of 631.77 g/mol. Its IUPAC name is [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-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-methoxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 19043088
• Molecular Formula: C28H53N7O9
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.39
• IUPAC Name: [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: COC(C(=O)NCCCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)C(=O)NCCCCNCCC(C)NC(=O)O
• InChI: InChI=1S/C28H53N7O9/c1-20(33-25(38)39)14-19-29-15-12-13-17-31-23(37)21(43-5)22(36)30-16-10-8-6-7-9-11-18-32-24(34-26(40)41)35-27(42)44-28(2,3)4/h20-21,29,33H,6-19H2,1-5H3,(H,30,36)(H,31,37)(H,38,39)(H,40,41)(H2,32,34,35,42)
• InChIKey: CDHGXSJZAAAHDR-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 228.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	2.14
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'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-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-methoxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 19043088) is [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-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-methoxy-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-methoxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is COC(C(=O)NCCCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)C(=O)NCCCCNCCC(C)NC(=O)O.

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

The InChIKey is CDHGXSJZAAAHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N7O9/c1-20(33-25(38)39)14-19-29-15-12-13-17-31-23(37)21(43-5)22(36)30-16-10-8-6-7-9-11-18-32-24(34-26(40)41)35-27(42)44-28(2,3)4/h20-21,29,33H,6-19H2,1-5H3,(H,30,36)(H,31,37)(H,38,39)(H,40,41)(H2,32,34,35,42).

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

[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-2-methoxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 631.77 g/mol, XLogP of 2.14, 21 rotatable bonds, 8 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-methoxy-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 19043088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).