(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid

C17H23FN4O6 — CID 130432448

IUPAC(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cc([18F])ccn1)C(=O)O
InChIInChI=1S/C17H23FN4O6/c18-11-6-9-19-13(10-11)15(25)20-7-2-1-3-8-21-17(28)22-12(16(26)27)4-5-14(23)24/h6,9-10,12H,1-5,7-8H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28)/t12-/m0/s1/i18-1
InChIKeyHDPQEZRSSBYJNQ-VBNWCCSUSA-N
MW397.39 g/mol
LogP0.74
Rot. Bonds12

About (2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid

(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 130432448) has the molecular formula C17H23FN4O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is (2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
PubChem CID130432448
Molecular FormulaC17H23FN4O6
Molecular Weight397.39 g/mol
Exact Mass397.16
IUPAC Name(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cc([18F])ccn1)C(=O)O
InChIInChI=1S/C17H23FN4O6/c18-11-6-9-19-13(10-11)15(25)20-7-2-1-3-8-21-17(28)22-12(16(26)27)4-5-14(23)24/h6,9-10,12H,1-5,7-8H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28)/t12-/m0/s1/i18-1
InChIKeyHDPQEZRSSBYJNQ-VBNWCCSUSA-N
XLogP0.74
TPSA157.72 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid (CID 130432448) is (2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cc([18F])ccn1)C(=O)O.
What is the InChIKey of (2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The InChIKey is HDPQEZRSSBYJNQ-VBNWCCSUSA-N. The full InChI is InChI=1S/C17H23FN4O6/c18-11-6-9-19-13(10-11)15(25)20-7-2-1-3-8-21-17(28)22-12(16(26)27)4-5-14(23)24/h6,9-10,12H,1-5,7-8H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28)/t12-/m0/s1/i18-1.
What are the key properties of (2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 397.39 g/mol, XLogP of 0.74, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 130432448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).