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

C73H77F6N8O23S- — CID 161347268

IUPACbis(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
SMILESCOc1ccc(COC(=O)CCC(Cc2ccc(OC)cc2)NC(=O)N[C@@H](CCCC[N-]OS(=O)(=O)c2ccc(C)cc2)C(=O)OCc2ccc(OC)cc2)cc1.O=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O.O=C(Oc1c(F)c(F)cc(F)c1F)c1ccc([18F])nc1.O=C=O.O=C=O
InChIInChI=1S/C42H50N3O11S.C17H23FN4O6.C12H4F5NO2.2CO2/c1-30-8-23-38(24-9-30)57(49,50)56-43-26-6-5-7-39(41(47)55-29-33-14-21-37(53-4)22-15-33)45-42(48)44-34(27-31-10-17-35(51-2)18-11-31)16-25-40(46)54-28-32-12-19-36(52-3)20-13-32;18-13-7-6-11(10-21-13)15(25)19-8-2-1-4-12(16(26)27)22-17(28)20-9-3-5-14(23)24;13-6-3-7(14)10(17)11(9(6)16)20-12(19)5-1-2-8(15)18-4-5;2*2-1-3/h8-15,17-24,34,39H,5-7,16,25-29H2,1-4H3,(H2,44,45,48);6-7,10,12H,1-5,8-9H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);1-4H;;/q-1;;;;/t34?,39-;12-;;;/m00.../s1/i;18-1;15-1;;
InChIKeyVNLWMBLJCIICEZ-VWRBGOLPSA-N
MW1578.51 g/mol
LogP9.30
Rot. Bonds37

About 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

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 (PubChem CID 161347268) has the molecular formula C73H77F6N8O23S- and a molecular weight of 1578.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID161347268
Molecular FormulaC73H77F6N8O23S-
Molecular Weight1578.51 g/mol
Exact Mass1577.48
IUPAC Namebis(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
SMILESCOc1ccc(COC(=O)CCC(Cc2ccc(OC)cc2)NC(=O)N[C@@H](CCCC[N-]OS(=O)(=O)c2ccc(C)cc2)C(=O)OCc2ccc(OC)cc2)cc1.O=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O.O=C(Oc1c(F)c(F)cc(F)c1F)c1ccc([18F])nc1.O=C=O.O=C=O
InChIInChI=1S/C42H50N3O11S.C17H23FN4O6.C12H4F5NO2.2CO2/c1-30-8-23-38(24-9-30)57(49,50)56-43-26-6-5-7-39(41(47)55-29-33-14-21-37(53-4)22-15-33)45-42(48)44-34(27-31-10-17-35(51-2)18-11-31)16-25-40(46)54-28-32-12-19-36(52-3)20-13-32;18-13-7-6-11(10-21-13)15(25)19-8-2-1-4-12(16(26)27)22-17(28)20-9-3-5-14(23)24;13-6-3-7(14)10(17)11(9(6)16)20-12(19)5-1-2-8(15)18-4-5;2*2-1-3/h8-15,17-24,34,39H,5-7,16,25-29H2,1-4H3,(H2,44,45,48);6-7,10,12H,1-5,8-9H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);1-4H;;/q-1;;;;/t34?,39-;12-;;;/m00.../s1/i;18-1;15-1;;
InChIKeyVNLWMBLJCIICEZ-VWRBGOLPSA-N
XLogP9.30
TPSA444.08 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001578.51
LogP ≤ 59.30
H-Bond Donors ≤ 57
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate
CID 158044058
5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 67229570
[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
(2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 102436642
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
CID 86295663
(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
CID 86295453
(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
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
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
2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208958
bis(carbon dioxide);2-[[1-carboxy-5-[[2-[[4-[[[4-carboxy-2-[[4-carboxy-4-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;2-[[1-carboxy-5-[[2-[[4-[[[4-carboxy-4-[[4-carboxy-4-[(2-(18F)fluoropyridine-4-carbonyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 159021033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(COC(=O)CCC(Cc2ccc(OC)cc2)NC(=O)N[C@@H](CCCC[N-]OS(=O)(=O)c2ccc(C)cc2)C(=O)OCc2ccc(OC)cc2)cc1.O=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])nc1)C(=O)O.O=C(Oc1c(F)c(F)cc(F)c1F)c1ccc([18F])nc1.O=C=O.O=C=O.
What is the InChIKey of 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?
The InChIKey is VNLWMBLJCIICEZ-VWRBGOLPSA-N. The full InChI is InChI=1S/C42H50N3O11S.C17H23FN4O6.C12H4F5NO2.2CO2/c1-30-8-23-38(24-9-30)57(49,50)56-43-26-6-5-7-39(41(47)55-29-33-14-21-37(53-4)22-15-33)45-42(48)44-34(27-31-10-17-35(51-2)18-11-31)16-25-40(46)54-28-32-12-19-36(52-3)20-13-32;18-13-7-6-11(10-21-13)15(25)19-8-2-1-4-12(16(26)27)22-17(28)20-9-3-5-14(23)24;13-6-3-7(14)10(17)11(9(6)16)20-12(19)5-1-2-8(15)18-4-5;2*2-1-3/h8-15,17-24,34,39H,5-7,16,25-29H2,1-4H3,(H2,44,45,48);6-7,10,12H,1-5,8-9H2,(H,19,25)(H,23,24)(H,26,27)(H2,20,22,28);1-4H;;/q-1;;;;/t34?,39-;12-;;;/m00.../s1/i;18-1;15-1;;.
What are the key properties of 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?
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 has a molecular weight of 1578.51 g/mol, XLogP of 9.30, 37 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161347268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).