2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid

C18H27N3O10 — CID 166868211

About 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid

2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 166868211) has the molecular formula C18H27N3O10 and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid
• PubChem CID: 166868211
• Molecular Formula: C18H27N3O10
• Molecular Weight: 445.43 g/mol
• Exact Mass: 445.17
• IUPAC Name: 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid
• SMILES: CCOc1c(NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(O)O)c(=O)c1=O
• InChI: InChI=1S/C18H27N3O10/c1-2-31-15-12(13(24)14(15)25)19-8-4-3-5-9(16(26)27)20-18(30)21-10(17(28)29)6-7-11(22)23/h9-10,16,19,26-27H,2-8H2,1H3,(H,22,23)(H,28,29)(H2,20,21,30)
• InChIKey: IAQRXZLYPSWRRU-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 211.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.43
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid (CID 166868211) is 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid is CCOc1c(NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(O)O)c(=O)c1=O.

What is the InChIKey of 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid?

The InChIKey is IAQRXZLYPSWRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O10/c1-2-31-15-12(13(24)14(15)25)19-8-4-3-5-9(16(26)27)20-18(30)21-10(17(28)29)6-7-11(22)23/h9-10,16,19,26-27H,2-8H2,1H3,(H,22,23)(H,28,29)(H2,20,21,30).

What are the key properties of 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid?

2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 445.43 g/mol, XLogP of -1.44, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-1,1-dihydroxyhexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 166868211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).