(2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

C20H33N5O10 — CID 58078885

About (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 58078885) has the molecular formula C20H33N5O10 and a molecular weight of 503.51 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 58078885
• Molecular Formula: C20H33N5O10
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.22
• IUPAC Name: (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
• SMILES: COCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC=O)nn1
• InChI: InChI=1S/C20H33N5O10/c1-32-8-9-33-10-11-34-13-15-12-25(24-23-15)7-3-2-4-17(35-14-26)22-20(31)21-16(19(29)30)5-6-18(27)28/h12,14,16-17H,2-11,13H2,1H3,(H,27,28)(H,29,30)(H2,21,22,31)/t16-,17+/m0/s1
• InChIKey: TXZGWDXDKQFQFP-DLBZAZTESA-N
• XLogP: -0.26
• TPSA: 200.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid (CID 58078885) is (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is COCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC=O)nn1.

What is the InChIKey of (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is TXZGWDXDKQFQFP-DLBZAZTESA-N. The full InChI is InChI=1S/C20H33N5O10/c1-32-8-9-33-10-11-34-13-15-12-25(24-23-15)7-3-2-4-17(35-14-26)22-20(31)21-16(19(29)30)5-6-18(27)28/h12,14,16-17H,2-11,13H2,1H3,(H,27,28)(H,29,30)(H2,21,22,31)/t16-,17+/m0/s1.

What are the key properties of (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 503.51 g/mol, XLogP of -0.26, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 58078885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).