(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid

C19H31FN6O6 — CID 157099280

IUPAC(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCc1cn(CC[18F])nn1)OC=O)C(=O)O
InChIInChI=1S/C19H31FN6O6/c1-2-5-15(18(29)30)22-19(31)23-17(32-13-27)6-3-4-10-21-16(28)8-7-14-12-26(11-9-20)25-24-14/h12-13,15,17H,2-11H2,1H3,(H,21,28)(H,29,30)(H2,22,23,31)/t15-,17+/m0/s1/i20-1
InChIKeyAFOQBONFTVQUMQ-JLPPWWIISA-N
MW457.49 g/mol
LogP0.52
Rot. Bonds17

About (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid

(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid (PubChem CID 157099280) has the molecular formula C19H31FN6O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
PubChem CID157099280
Molecular FormulaC19H31FN6O6
Molecular Weight457.49 g/mol
Exact Mass457.23
IUPAC Name(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCc1cn(CC[18F])nn1)OC=O)C(=O)O
InChIInChI=1S/C19H31FN6O6/c1-2-5-15(18(29)30)22-19(31)23-17(32-13-27)6-3-4-10-21-16(28)8-7-14-12-26(11-9-20)25-24-14/h12-13,15,17H,2-11H2,1H3,(H,21,28)(H,29,30)(H2,22,23,31)/t15-,17+/m0/s1/i20-1
InChIKeyAFOQBONFTVQUMQ-JLPPWWIISA-N
XLogP0.52
TPSA164.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid (CID 157099280) is (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCc1cn(CC[18F])nn1)OC=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?
The InChIKey is AFOQBONFTVQUMQ-JLPPWWIISA-N. The full InChI is InChI=1S/C19H31FN6O6/c1-2-5-15(18(29)30)22-19(31)23-17(32-13-27)6-3-4-10-21-16(28)8-7-14-12-26(11-9-20)25-24-14/h12-13,15,17H,2-11H2,1H3,(H,21,28)(H,29,30)(H2,22,23,31)/t15-,17+/m0/s1/i20-1.
What are the key properties of (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?
(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid has a molecular weight of 457.49 g/mol, XLogP of 0.52, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 157099280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).