(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid

C16H22FN5O6 — CID 130432468

IUPAC(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cnc([18F])cn1)C(=O)O
InChIInChI=1S/C16H22FN5O6/c17-12-9-20-11(8-21-12)14(25)18-6-2-1-3-7-19-16(28)22-10(15(26)27)4-5-13(23)24/h8-10H,1-7H2,(H,18,25)(H,23,24)(H,26,27)(H2,19,22,28)/t10-/m0/s1/i17-1
InChIKeyARNFDSGTQUWWAT-QFJKFNFFSA-N
MW398.38 g/mol
LogP0.13
Rot. Bonds12

About (2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid

(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 130432468) has the molecular formula C16H22FN5O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
PubChem CID130432468
Molecular FormulaC16H22FN5O6
Molecular Weight398.38 g/mol
Exact Mass398.16
IUPAC Name(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cnc([18F])cn1)C(=O)O
InChIInChI=1S/C16H22FN5O6/c17-12-9-20-11(8-21-12)14(25)18-6-2-1-3-7-19-16(28)22-10(15(26)27)4-5-13(23)24/h8-10H,1-7H2,(H,18,25)(H,23,24)(H,26,27)(H2,19,22,28)/t10-/m0/s1/i17-1
InChIKeyARNFDSGTQUWWAT-QFJKFNFFSA-N
XLogP0.13
TPSA170.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[5-(pyrimidine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid
CID 130432435
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
(2S)-2-[5-(pyridazine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid
CID 130432437
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
CID 90695532
CID 90695532
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]pentanedioic acid
CID 61152011
(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid
CID 71143080
2-[5-[[4-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 88933533
(2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 154599866
6-[(5-methylsulfanylpyrazine-2-carbonyl)amino]hexanoic acid
CID 134230162

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid (CID 130432468) is (2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cnc([18F])cn1)C(=O)O.
What is the InChIKey of (2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The InChIKey is ARNFDSGTQUWWAT-QFJKFNFFSA-N. The full InChI is InChI=1S/C16H22FN5O6/c17-12-9-20-11(8-21-12)14(25)18-6-2-1-3-7-19-16(28)22-10(15(26)27)4-5-13(23)24/h8-10H,1-7H2,(H,18,25)(H,23,24)(H,26,27)(H2,19,22,28)/t10-/m0/s1/i17-1.
What are the key properties of (2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 398.38 g/mol, XLogP of 0.13, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 130432468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).