[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium

C75H115F5N15O24+3 — CID 158139716

IUPAC[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium
SMILESC.C.CC(=O)C(CCC(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc([18F])nc1)C(=O)O.CCN(CC)CC.C[N+](C)(C)c1ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cn1.C[N+](C)(C)c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cn1.[NH3+]CCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H31N5O8.C19H25FN4O7.C15H13F4N2O2.C12H21N3O7.C6H15N.2CH4/c1-26(2,3)16-9-7-13(12-23-16)18(29)22-11-5-4-6-14(19(30)31)24-21(34)25-15(20(32)33)8-10-17(27)28;1-11(25)13(6-8-16(26)27)23-19(31)24-14(18(29)30)4-2-3-9-21-17(28)12-5-7-15(20)22-10-12;1-21(2,3)11-5-4-8(7-20-11)15(22)23-14-12(18)9(16)6-10(17)13(14)19;13-6-2-1-3-7(10(18)19)14-12(22)15-8(11(20)21)4-5-9(16)17;1-4-7(5-2)6-3;;/h7,9,12,14-15H,4-6,8,10-11H2,1-3H3,(H5-,22,24,25,27,28,29,30,31,32,33,34);5,7,10,13-14H,2-4,6,8-9H2,1H3,(H,21,28)(H,26,27)(H,29,30)(H2,23,24,31);4-7H,1-3H3;7-8H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)(H2,14,15,22);4-6H2,1-3H3;2*1H4/q;;+1;;;;/p+2/i;20-1;;;;;
InChIKeyFTUCPHPUMLQJOX-JWZXICIRSA-P
MW1704.82 g/mol
LogP5.09
Rot. Bonds44

About [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium

[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium (PubChem CID 158139716) has the molecular formula C75H115F5N15O24+3 and a molecular weight of 1704.82 g/mol. Its IUPAC name is [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium.

Molecular Properties

Compound Name[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium
PubChem CID158139716
Molecular FormulaC75H115F5N15O24+3
Molecular Weight1704.82 g/mol
Exact Mass1703.82
IUPAC Name[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium
SMILESC.C.CC(=O)C(CCC(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc([18F])nc1)C(=O)O.CCN(CC)CC.C[N+](C)(C)c1ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cn1.C[N+](C)(C)c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cn1.[NH3+]CCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H31N5O8.C19H25FN4O7.C15H13F4N2O2.C12H21N3O7.C6H15N.2CH4/c1-26(2,3)16-9-7-13(12-23-16)18(29)22-11-5-4-6-14(19(30)31)24-21(34)25-15(20(32)33)8-10-17(27)28;1-11(25)13(6-8-16(26)27)23-19(31)24-14(18(29)30)4-2-3-9-21-17(28)12-5-7-15(20)22-10-12;1-21(2,3)11-5-4-8(7-20-11)15(22)23-14-12(18)9(16)6-10(17)13(14)19;13-6-2-1-3-7(10(18)19)14-12(22)15-8(11(20)21)4-5-9(16)17;1-4-7(5-2)6-3;;/h7,9,12,14-15H,4-6,8,10-11H2,1-3H3,(H5-,22,24,25,27,28,29,30,31,32,33,34);5,7,10,13-14H,2-4,6,8-9H2,1H3,(H,21,28)(H,26,27)(H,29,30)(H2,23,24,31);4-7H,1-3H3;7-8H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)(H2,14,15,22);4-6H2,1-3H3;2*1H4/q;;+1;;;;/p+2/i;20-1;;;;;
InChIKeyFTUCPHPUMLQJOX-JWZXICIRSA-P
XLogP5.09
TPSA592.91 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001704.82
LogP ≤ 55.09
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium with MolForge

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Related Compounds

(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
CID 90695532
CID 90695532
(2,3,5,6-tetrafluorophenyl) 6-fluoropyridine-3-carboxylate;trifluoromethanesulfonic acid;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium
CID 158687026
(4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate
CID 158044058
2-[[[1-carboxy-5-[[4-[(6-fluoropyridine-3-carbonyl)amino]benzoyl]amino]pentyl]-hydroxycarbamoyl]amino]pentanedioic acid
CID 155338465
bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoic acid;[(5S)-6-[(4-methoxyphenyl)methoxy]-5-[[1-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methoxy]-5-oxopentan-2-yl]carbamoylamino]-6-oxohexyl]-(4-methylphenyl)sulfonyloxyazanide;(2,3,5,6-tetrafluorophenyl) 6-(18F)fluoropyridine-3-carboxylate
CID 161347268
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 177043189
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075
2-[[1-carboxy-5-[[2-[[4-[[[3-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208978

Frequently Asked Questions

What is the IUPAC name of [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium?
The IUPAC name of [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium (CID 158139716) is [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium.
What is the SMILES notation for [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium?
The canonical SMILES for [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium is C.C.CC(=O)C(CCC(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc([18F])nc1)C(=O)O.CCN(CC)CC.C[N+](C)(C)c1ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cn1.C[N+](C)(C)c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cn1.[NH3+]CCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium?
The InChIKey is FTUCPHPUMLQJOX-JWZXICIRSA-P. The full InChI is InChI=1S/C21H31N5O8.C19H25FN4O7.C15H13F4N2O2.C12H21N3O7.C6H15N.2CH4/c1-26(2,3)16-9-7-13(12-23-16)18(29)22-11-5-4-6-14(19(30)31)24-21(34)25-15(20(32)33)8-10-17(27)28;1-11(25)13(6-8-16(26)27)23-19(31)24-14(18(29)30)4-2-3-9-21-17(28)12-5-7-15(20)22-10-12;1-21(2,3)11-5-4-8(7-20-11)15(22)23-14-12(18)9(16)6-10(17)13(14)19;13-6-2-1-3-7(10(18)19)14-12(22)15-8(11(20)21)4-5-9(16)17;1-4-7(5-2)6-3;;/h7,9,12,14-15H,4-6,8,10-11H2,1-3H3,(H5-,22,24,25,27,28,29,30,31,32,33,34);5,7,10,13-14H,2-4,6,8-9H2,1H3,(H,21,28)(H,26,27)(H,29,30)(H2,23,24,31);4-7H,1-3H3;7-8H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)(H2,14,15,22);4-6H2,1-3H3;2*1H4/q;;+1;;;;/p+2/i;20-1;;;;;.
What are the key properties of [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium?
[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium has a molecular weight of 1704.82 g/mol, XLogP of 5.09, 44 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]azanium;[5-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]-2-pyridinyl]-trimethylazanium;4-[[1-carboxy-5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid;N,N-diethylethanamine;methane;trimethyl-[5-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]azanium is sourced from PubChem (CID 158139716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).