6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid

C23H35FN6O10 — CID 144538619

About 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid

6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid (PubChem CID 144538619) has the molecular formula C23H35FN6O10 and a molecular weight of 574.56 g/mol. Its IUPAC name is 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid.

Molecular Properties

• Compound Name: 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid
• PubChem CID: 144538619
• Molecular Formula: C23H35FN6O10
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.24
• IUPAC Name: 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid
• SMILES: CN1NC(CCCF)=CN1CC(=O)NCCCCCC(=O)O.O=C(O)CC[C@@H](C(=O)O)N1C(=O)CC(=O)NC1=O
• InChI: InChI=1S/C14H25FN4O3.C9H10N2O7/c1-18-17-12(6-5-8-15)10-19(18)11-13(20)16-9-4-2-3-7-14(21)22;12-5-3-6(13)11(9(18)10-5)4(8(16)17)1-2-7(14)15/h10,17H,2-9,11H2,1H3,(H,16,20)(H,21,22);4H,1-3H2,(H,14,15)(H,16,17)(H,10,12,18)/t;4-/m.0/s1
• InChIKey: HPXPKKZWSNMEKW-VWMHFEHESA-N
• XLogP: -0.22
• TPSA: 225.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid?

The IUPAC name of 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid (CID 144538619) is 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid.

What is the SMILES notation for 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid?

The canonical SMILES for 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid is CN1NC(CCCF)=CN1CC(=O)NCCCCCC(=O)O.O=C(O)CC[C@@H](C(=O)O)N1C(=O)CC(=O)NC1=O.

What is the InChIKey of 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid?

The InChIKey is HPXPKKZWSNMEKW-VWMHFEHESA-N. The full InChI is InChI=1S/C14H25FN4O3.C9H10N2O7/c1-18-17-12(6-5-8-15)10-19(18)11-13(20)16-9-4-2-3-7-14(21)22;12-5-3-6(13)11(9(18)10-5)4(8(16)17)1-2-7(14)15/h10,17H,2-9,11H2,1H3,(H,16,20)(H,21,22);4H,1-3H2,(H,14,15)(H,16,17)(H,10,12,18)/t;4-/m.0/s1.

What are the key properties of 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid?

6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid has a molecular weight of 574.56 g/mol, XLogP of -0.22, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]acetyl]amino]hexanoic acid;(2S)-2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid is sourced from PubChem (CID 144538619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).