(E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid

C19H27FN6O8 — CID 144538706

About (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid

(E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid (PubChem CID 144538706) has the molecular formula C19H27FN6O8 and a molecular weight of 486.46 g/mol. Its IUPAC name is (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid.

Molecular Properties

• Compound Name: (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid
• PubChem CID: 144538706
• Molecular Formula: C19H27FN6O8
• Molecular Weight: 486.46 g/mol
• Exact Mass: 486.19
• IUPAC Name: (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid
• SMILES: O=C(O)C/C=C(/NC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O
• InChI: InChI=1S/C19H27FN6O8/c20-8-3-4-12-10-26(25-24-12)11-15(27)21-9-2-1-5-13(17(30)31)22-19(34)23-14(18(32)33)6-7-16(28)29/h6,10,13H,1-5,7-9,11H2,(H,21,27)(H,28,29)(H,30,31)(H,32,33)(H2,22,23,34)/b14-6+/t13-/m0/s1
• InChIKey: DWGIFHXCZQAHDS-VYAXBHEWSA-N
• XLogP: -0.34
• TPSA: 212.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid?

The IUPAC name of (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid (CID 144538706) is (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid.

What is the SMILES notation for (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid?

The canonical SMILES for (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid is O=C(O)C/C=C(/NC(=O)N[C@@H](CCCCNC(=O)Cn1cc(CCCF)nn1)C(=O)O)C(=O)O.

What is the InChIKey of (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid?

The InChIKey is DWGIFHXCZQAHDS-VYAXBHEWSA-N. The full InChI is InChI=1S/C19H27FN6O8/c20-8-3-4-12-10-26(25-24-12)11-15(27)21-9-2-1-5-13(17(30)31)22-19(34)23-14(18(32)33)6-7-16(28)29/h6,10,13H,1-5,7-9,11H2,(H,21,27)(H,28,29)(H,30,31)(H,32,33)(H2,22,23,34)/b14-6+/t13-/m0/s1.

What are the key properties of (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid?

(E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid has a molecular weight of 486.46 g/mol, XLogP of -0.34, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid is sourced from PubChem (CID 144538706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).