tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid

C72H92F4N16O32 — CID 158236782

IUPACtetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cc([18F])ccn1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccc([18F])cn1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cccc([18F])n1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ncccc1[18F])C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/4C17H23FN4O6.4CO2/c18-11-4-5-12(21-10-11)15(25)19-8-2-1-3-9-20-17(28)22-13(16(26)27)6-7-14(23)24;18-11-5-4-10-19-14(11)15(25)20-8-2-1-3-9-21-17(28)22-12(16(26)27)6-7-13(23)24;18-11-6-9-19-13(10-11)15(25)20-7-2-1-3-8-21-17(28)22-12(16(26)27)4-5-14(23)24;18-13-6-4-5-11(21-13)15(25)19-9-2-1-3-10-20-17(28)22-12(16(26)27)7-8-14(23)24;4*2-1-3/h4-5,10,13H,1-3,6-9H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);4-5,10,12H,1-3,6-9H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28);6,9-10,12H,1-5,7-8H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28);4-6,12H,1-3,7-10H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);;;;/t13-;3*12-;;;;/m0000..../s1/i4*18-1;;;;
InChIKeyGFBFIAVKCXFUKP-LWKRRQCESA-N
MW1765.61 g/mol
LogP0.62
Rot. Bonds48

About tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid

tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 158236782) has the molecular formula C72H92F4N16O32 and a molecular weight of 1765.61 g/mol. Its IUPAC name is tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Nametetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
PubChem CID158236782
Molecular FormulaC72H92F4N16O32
Molecular Weight1765.61 g/mol
Exact Mass1764.61
IUPAC Nametetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cc([18F])ccn1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccc([18F])cn1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cccc([18F])n1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ncccc1[18F])C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/4C17H23FN4O6.4CO2/c18-11-4-5-12(21-10-11)15(25)19-8-2-1-3-9-20-17(28)22-13(16(26)27)6-7-14(23)24;18-11-5-4-10-19-14(11)15(25)20-8-2-1-3-9-21-17(28)22-12(16(26)27)6-7-13(23)24;18-11-6-9-19-13(10-11)15(25)20-7-2-1-3-8-21-17(28)22-12(16(26)27)4-5-14(23)24;18-13-6-4-5-11(21-13)15(25)19-9-2-1-3-10-20-17(28)22-12(16(26)27)7-8-14(23)24;4*2-1-3/h4-5,10,13H,1-3,6-9H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);4-5,10,12H,1-3,6-9H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28);6,9-10,12H,1-5,7-8H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28);4-6,12H,1-3,7-10H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);;;;/t13-;3*12-;;;;/m0000..../s1/i4*18-1;;;;
InChIKeyGFBFIAVKCXFUKP-LWKRRQCESA-N
XLogP0.62
TPSA767.44 Ų
H-Bond Donors20
H-Bond Acceptors28
Rotatable Bonds48
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001765.61
LogP ≤ 50.62
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[(4-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 130433141
(2S)-2-[[(1S)-1-carboxy-5-[(3-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 130433143
(2S)-2-[[(1S)-1-carboxy-5-[(5-fluoropyridine-2-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 167021468
2:1 Pico:succ
CID 139198132
(2S)-2-[[(1S)-5-[[2-[bis(pyridin-2-ylmethyl)amino]acetyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 68170173
(2S)-2-[[(1S)-5-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118129755
(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid
CID 130432432
(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432445
(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432447
(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432448
(2S)-2-[[(1S)-1-carboxy-5-(pyridine-2-carbonylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130433337
tetrakis(carbon dioxide);(2S)-2-[5-[(4-(18F)fluorobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;(2S)-2-[5-[(6-(18F)fluoropyridazine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;(2S)-2-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid
CID 157256066

Frequently Asked Questions

What is the IUPAC name of tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid (CID 158236782) is tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(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.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccc([18F])cn1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cccc([18F])n1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ncccc1[18F])C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
The InChIKey is GFBFIAVKCXFUKP-LWKRRQCESA-N. The full InChI is InChI=1S/4C17H23FN4O6.4CO2/c18-11-4-5-12(21-10-11)15(25)19-8-2-1-3-9-20-17(28)22-13(16(26)27)6-7-14(23)24;18-11-5-4-10-19-14(11)15(25)20-8-2-1-3-9-21-17(28)22-12(16(26)27)6-7-13(23)24;18-11-6-9-19-13(10-11)15(25)20-7-2-1-3-8-21-17(28)22-12(16(26)27)4-5-14(23)24;18-13-6-4-5-11(21-13)15(25)19-9-2-1-3-10-20-17(28)22-12(16(26)27)7-8-14(23)24;4*2-1-3/h4-5,10,13H,1-3,6-9H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);4-5,10,12H,1-3,6-9H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28);6,9-10,12H,1-5,7-8H2,(H,20,25)(H,23,24)(H,26,27)(H2,21,22,28);4-6,12H,1-3,7-10H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);;;;/t13-;3*12-;;;;/m0000..../s1/i4*18-1;;;;.
What are the key properties of tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid?
tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 1765.61 g/mol, XLogP of 0.62, 48 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(carbon dioxide);(2S)-2-[5-[(3-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(4-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(5-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-[(6-(18F)fluoropyridine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 158236782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).