(2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid

C24H31FN6O8 — CID 126590556

About (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 126590556) has the molecular formula C24H31FN6O8 and a molecular weight of 550.54 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 126590556
• Molecular Formula: C24H31FN6O8
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.22
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCc1cn(Cc2ccc(F)cc2)nn1)C(=O)O)C(=O)O
• InChI: InChI=1S/C24H31FN6O8/c25-16-6-4-15(5-7-16)13-31-14-17(29-30-31)8-10-20(32)26-12-2-1-3-18(22(35)36)27-24(39)28-19(23(37)38)9-11-21(33)34/h4-7,14,18-19H,1-3,8-13H2,(H,26,32)(H,33,34)(H,35,36)(H,37,38)(H2,27,28,39)/t18-,19-/m0/s1
• InChIKey: MDQPINBSOZCNRN-OALUTQOASA-N
• XLogP: 0.75
• TPSA: 212.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 126590556) is (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCc1cn(Cc2ccc(F)cc2)nn1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is MDQPINBSOZCNRN-OALUTQOASA-N. The full InChI is InChI=1S/C24H31FN6O8/c25-16-6-4-15(5-7-16)13-31-14-17(29-30-31)8-10-20(32)26-12-2-1-3-18(22(35)36)27-24(39)28-19(23(37)38)9-11-21(33)34/h4-7,14,18-19H,1-3,8-13H2,(H,26,32)(H,33,34)(H,35,36)(H,37,38)(H2,27,28,39)/t18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 550.54 g/mol, XLogP of 0.75, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 126590556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).