tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid

C56H75FIN11O22 — CID 161356185

IUPACtris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid
SMILESCc1ccc(C(=O)NCCCCCNC(=O)NC(C)CCC(=O)O)cc1.O=C(O)CCC(NC(=O)NCCCCCNC(=O)c1ccc(F)nc1)C(=O)O.O=C(O)CCC(NC(=O)NCCCCCNC(=O)c1ccc(I)nc1)C(=O)O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C19H29N3O4.C17H23FN4O6.C17H23IN4O6.3CO2/c1-14-6-9-16(10-7-14)18(25)20-12-4-3-5-13-21-19(26)22-15(2)8-11-17(23)24;2*18-13-6-4-11(10-21-13)15(25)19-8-2-1-3-9-20-17(28)22-12(16(26)27)5-7-14(23)24;3*2-1-3/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,20,25)(H,23,24)(H2,21,22,26);2*4,6,10,12H,1-3,5,7-9H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);;;
InChIKeyVOOPUOYJGNBLAQ-UHFFFAOYSA-N
MW1400.17 g/mol
LogP2.64
Rot. Bonds35

About tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid

tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid (PubChem CID 161356185) has the molecular formula C56H75FIN11O22 and a molecular weight of 1400.17 g/mol. Its IUPAC name is tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Nametris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid
PubChem CID161356185
Molecular FormulaC56H75FIN11O22
Molecular Weight1400.17 g/mol
Exact Mass1399.41
IUPAC Nametris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid
SMILESCc1ccc(C(=O)NCCCCCNC(=O)NC(C)CCC(=O)O)cc1.O=C(O)CCC(NC(=O)NCCCCCNC(=O)c1ccc(F)nc1)C(=O)O.O=C(O)CCC(NC(=O)NCCCCCNC(=O)c1ccc(I)nc1)C(=O)O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C19H29N3O4.C17H23FN4O6.C17H23IN4O6.3CO2/c1-14-6-9-16(10-7-14)18(25)20-12-4-3-5-13-21-19(26)22-15(2)8-11-17(23)24;2*18-13-6-4-11(10-21-13)15(25)19-8-2-1-3-9-20-17(28)22-12(16(26)27)5-7-14(23)24;3*2-1-3/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,20,25)(H,23,24)(H2,21,22,26);2*4,6,10,12H,1-3,5,7-9H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);;;
InChIKeyVOOPUOYJGNBLAQ-UHFFFAOYSA-N
XLogP2.64
TPSA525.39 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001400.17
LogP ≤ 52.64
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

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'}

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Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid?
The IUPAC name of tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid (CID 161356185) is tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid.
What is the SMILES notation for tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid?
The canonical SMILES for tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid is Cc1ccc(C(=O)NCCCCCNC(=O)NC(C)CCC(=O)O)cc1.O=C(O)CCC(NC(=O)NCCCCCNC(=O)c1ccc(F)nc1)C(=O)O.O=C(O)CCC(NC(=O)NCCCCCNC(=O)c1ccc(I)nc1)C(=O)O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid?
The InChIKey is VOOPUOYJGNBLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4.C17H23FN4O6.C17H23IN4O6.3CO2/c1-14-6-9-16(10-7-14)18(25)20-12-4-3-5-13-21-19(26)22-15(2)8-11-17(23)24;2*18-13-6-4-11(10-21-13)15(25)19-8-2-1-3-9-20-17(28)22-12(16(26)27)5-7-14(23)24;3*2-1-3/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3,(H,20,25)(H,23,24)(H2,21,22,26);2*4,6,10,12H,1-3,5,7-9H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);;;.
What are the key properties of tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid?
tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid has a molecular weight of 1400.17 g/mol, XLogP of 2.64, 35 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);2-[5-[(6-fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;2-[5-[(6-iodopyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid;4-[5-[(4-methylbenzoyl)amino]pentylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 161356185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).