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

C27H51N7O8 — CID 19043070

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

[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 19043070) has the molecular formula C27H51N7O8 and a molecular weight of 601.75 g/mol. Its IUPAC name is [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-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]-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 19043070
• Molecular Formula: C27H51N7O8
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.38
• IUPAC Name: [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: CC(CCNCCCCNC(=O)CC(=O)NCCCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)O
• InChI: InChI=1S/C27H51N7O8/c1-20(32-24(37)38)13-18-28-14-11-12-16-30-22(36)19-21(35)29-15-9-7-5-6-8-10-17-31-23(33-25(39)40)34-26(41)42-27(2,3)4/h20,28,32H,5-19H2,1-4H3,(H,29,35)(H,30,36)(H,37,38)(H,39,40)(H2,31,33,34,41)
• InChIKey: QZNRMRVHZCIELL-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 219.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	2.51
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'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-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]-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 19043070) is [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-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]-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]-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CC(CCNCCCCNC(=O)CC(=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]-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The InChIKey is QZNRMRVHZCIELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N7O8/c1-20(32-24(37)38)13-18-28-14-11-12-16-30-22(36)19-21(35)29-15-9-7-5-6-8-10-17-31-23(33-25(39)40)34-26(41)42-27(2,3)4/h20,28,32H,5-19H2,1-4H3,(H,29,35)(H,30,36)(H,37,38)(H,39,40)(H2,31,33,34,41).

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

[N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 601.75 g/mol, XLogP of 2.51, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[8-[[3-[4-[3-(carboxyamino)butylamino]butylamino]-3-oxopropanoyl]amino]octyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 19043070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).