tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid

C74H102F2IN15O26 — CID 161143777

IUPACtris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccc([18F])nc1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccnc([18F])c1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1cncc([125I])c1.Cc1ccc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C20H27N3O8.2C17H25FN4O4.C17H25IN4O4.3CO2/c1-12-5-7-13(8-6-12)17(26)21-11-3-2-4-14(18(27)28)22-20(31)23-15(19(29)30)9-10-16(24)25;1-12(5-8-15(23)24)22-17(26)20-10-4-2-3-9-19-16(25)13-6-7-14(18)21-11-13;1-12(5-6-15(23)24)22-17(26)21-9-4-2-3-8-20-16(25)13-7-10-19-14(18)11-13;1-12(5-6-15(23)24)22-17(26)21-8-4-2-3-7-20-16(25)13-9-14(18)11-19-10-13;3*2-1-3/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31);6-7,11-12H,2-5,8-10H2,1H3,(H,19,25)(H,23,24)(H2,20,22,26);7,10-12H,2-6,8-9H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26);9-12H,2-8H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26);;;/t14-,15-;;;;;;/m0....../s1/i;2*18-1;18-2;;;
InChIKeyUNUBCPJJAALLHN-DINSORDBSA-N
MW1778.62 g/mol
LogP4.70
Rot. Bonds46

About tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid

tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid (PubChem CID 161143777) has the molecular formula C74H102F2IN15O26 and a molecular weight of 1778.62 g/mol. Its IUPAC name is tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Nametris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid
PubChem CID161143777
Molecular FormulaC74H102F2IN15O26
Molecular Weight1778.62 g/mol
Exact Mass1777.62
IUPAC Nametris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccc([18F])nc1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccnc([18F])c1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1cncc([125I])c1.Cc1ccc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C20H27N3O8.2C17H25FN4O4.C17H25IN4O4.3CO2/c1-12-5-7-13(8-6-12)17(26)21-11-3-2-4-14(18(27)28)22-20(31)23-15(19(29)30)9-10-16(24)25;1-12(5-8-15(23)24)22-17(26)20-10-4-2-3-9-19-16(25)13-6-7-14(18)21-11-13;1-12(5-6-15(23)24)22-17(26)21-9-4-2-3-8-20-16(25)13-7-10-19-14(18)11-13;1-12(5-6-15(23)24)22-17(26)21-8-4-2-3-7-20-16(25)13-9-14(18)11-19-10-13;3*2-1-3/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31);6-7,11-12H,2-5,8-10H2,1H3,(H,19,25)(H,23,24)(H2,20,22,26);7,10-12H,2-6,8-9H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26);9-12H,2-8H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26);;;/t14-,15-;;;;;;/m0....../s1/i;2*18-1;18-2;;;
InChIKeyUNUBCPJJAALLHN-DINSORDBSA-N
XLogP4.70
TPSA645.81 Ų
H-Bond Donors18
H-Bond Acceptors23
Rotatable Bonds46
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001778.62
LogP ≤ 54.70
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid?
The IUPAC name of tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid (CID 161143777) is tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid.
What is the SMILES notation for tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid?
The canonical SMILES for tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid is CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccc([18F])nc1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccnc([18F])c1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1cncc([125I])c1.Cc1ccc(C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid?
The InChIKey is UNUBCPJJAALLHN-DINSORDBSA-N. The full InChI is InChI=1S/C20H27N3O8.2C17H25FN4O4.C17H25IN4O4.3CO2/c1-12-5-7-13(8-6-12)17(26)21-11-3-2-4-14(18(27)28)22-20(31)23-15(19(29)30)9-10-16(24)25;1-12(5-8-15(23)24)22-17(26)20-10-4-2-3-9-19-16(25)13-6-7-14(18)21-11-13;1-12(5-6-15(23)24)22-17(26)21-9-4-2-3-8-20-16(25)13-7-10-19-14(18)11-13;1-12(5-6-15(23)24)22-17(26)21-8-4-2-3-7-20-16(25)13-9-14(18)11-19-10-13;3*2-1-3/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31);6-7,11-12H,2-5,8-10H2,1H3,(H,19,25)(H,23,24)(H2,20,22,26);7,10-12H,2-6,8-9H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26);9-12H,2-8H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26);;;/t14-,15-;;;;;;/m0....../s1/i;2*18-1;18-2;;;.
What are the key properties of tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid?
tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid has a molecular weight of 1778.62 g/mol, XLogP of 4.70, 46 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid;4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(5-(125I)iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 161143777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).