(2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid

C34H57FN6O8 — CID 159237240

About (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid

(2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid (PubChem CID 159237240) has the molecular formula C34H57FN6O8 and a molecular weight of 695.86 g/mol. Its IUPAC name is (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
• PubChem CID: 159237240
• Molecular Formula: C34H57FN6O8
• Molecular Weight: 695.86 g/mol
• Exact Mass: 695.42
• IUPAC Name: (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
• SMILES: CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)CCCCCCCC(=O)CCc1cn(CC[18F])nn1)OC=O)C(=O)O
• InChI: InChI=1S/C34H57FN6O8/c1-2-14-30(33(46)47)37-34(48)38-32(49-26-42)19-12-13-23-36-31(45)18-11-7-6-10-16-28(43)15-8-4-3-5-9-17-29(44)21-20-27-25-41(24-22-35)40-39-27/h25-26,30,32H,2-24H2,1H3,(H,36,45)(H,46,47)(H2,37,38,48)/t30-,32+/m0/s1/i35-1
• InChIKey: JQLRCJNUJXFDIR-YHKIUQCRSA-N
• XLogP: 4.73
• TPSA: 198.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?

The IUPAC name of (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid (CID 159237240) is (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?

The canonical SMILES for (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)CCCCCCCC(=O)CCc1cn(CC[18F])nn1)OC=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?

The InChIKey is JQLRCJNUJXFDIR-YHKIUQCRSA-N. The full InChI is InChI=1S/C34H57FN6O8/c1-2-14-30(33(46)47)37-34(48)38-32(49-26-42)19-12-13-23-36-31(45)18-11-7-6-10-16-28(43)15-8-4-3-5-9-17-29(44)21-20-27-25-41(24-22-35)40-39-27/h25-26,30,32H,2-24H2,1H3,(H,36,45)(H,46,47)(H2,37,38,48)/t30-,32+/m0/s1/i35-1.

What are the key properties of (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?

(2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid has a molecular weight of 695.86 g/mol, XLogP of 4.73, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 159237240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).