pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid

C96H128F3IN20O31S — CID 172954273

IUPACpentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid
SMILESCC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccc([18F])nc1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1cccc([125I])c1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccnc([18F])c1.CC(CCC(=O)O)NC(=O)NCCSCc1ccnc([18F])c1.Cc1ccc(/C=N/Nc2ccc(C(=O)NCCCCCNC(=O)NC(CCC(=O)O)C(=O)O)cn2)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C25H32N6O6.C18H26IN3O4.2C17H25FN4O4.C14H20FN3O3S.5CO2/c1-17-5-7-18(8-6-17)15-29-31-21-11-9-19(16-28-21)23(34)26-13-3-2-4-14-27-25(37)30-20(24(35)36)10-12-22(32)33;1-13(8-9-16(23)24)22-18(26)21-11-4-2-3-10-20-17(25)14-6-5-7-15(19)12-14;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;1-10(2-3-13(19)20)18-14(21)17-6-7-22-9-11-4-5-16-12(15)8-11;5*2-1-3/h5-9,11,15-16,20H,2-4,10,12-14H2,1H3,(H,26,34)(H,28,31)(H,32,33)(H,35,36)(H2,27,30,37);5-7,12-13H,2-4,8-11H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26);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);4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20)(H2,17,18,21);;;;;/b29-15+;;;;;;;;;/i;19-2;2*18-1;15-1;;;;;
InChIKeyZCMPWTHOZSMCNG-UHADOORBSA-N
MW2269.16 g/mol
LogP7.53
Rot. Bonds57

About pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid

pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 172954273) has the molecular formula C96H128F3IN20O31S and a molecular weight of 2269.16 g/mol. Its IUPAC name is pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Namepentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid
PubChem CID172954273
Molecular FormulaC96H128F3IN20O31S
Molecular Weight2269.16 g/mol
Exact Mass2267.78
IUPAC Namepentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid
SMILESCC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccc([18F])nc1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1cccc([125I])c1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccnc([18F])c1.CC(CCC(=O)O)NC(=O)NCCSCc1ccnc([18F])c1.Cc1ccc(/C=N/Nc2ccc(C(=O)NCCCCCNC(=O)NC(CCC(=O)O)C(=O)O)cn2)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C25H32N6O6.C18H26IN3O4.2C17H25FN4O4.C14H20FN3O3S.5CO2/c1-17-5-7-18(8-6-17)15-29-31-21-11-9-19(16-28-21)23(34)26-13-3-2-4-14-27-25(37)30-20(24(35)36)10-12-22(32)33;1-13(8-9-16(23)24)22-18(26)21-11-4-2-3-10-20-17(25)14-6-5-7-15(19)12-14;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;1-10(2-3-13(19)20)18-14(21)17-6-7-22-9-11-4-5-16-12(15)8-11;5*2-1-3/h5-9,11,15-16,20H,2-4,10,12-14H2,1H3,(H,26,34)(H,28,31)(H,32,33)(H,35,36)(H2,27,30,37);5-7,12-13H,2-4,8-11H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26);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);4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20)(H2,17,18,21);;;;;/b29-15+;;;;;;;;;/i;19-2;2*18-1;15-1;;;;;
InChIKeyZCMPWTHOZSMCNG-UHADOORBSA-N
XLogP7.53
TPSA792.50 Ų
H-Bond Donors21
H-Bond Acceptors32
Rotatable Bonds57
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002269.16
LogP ≤ 57.53
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid with MolForge

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Related Compounds

CID 58299485
CID 58299485
carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 172953487
2-[5-[[4-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 88933533
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
2-[[1-carboxy-4-[(2-fluoro-4-pyridinyl)methylsulfanyl]butyl]carbamoylamino]pentanedioic acid
CID 75060570
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
N-heptyl-6-[2-[[4-(hexylcarbamoyl)phenyl]methylidene]hydrazinyl]pyridine-3-carboxamide
CID 118332905
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432468
2-[2-[(2-(18F)fluoro-3-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanedioic acid
CID 121296871
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118

Frequently Asked Questions

What is the IUPAC name of pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid (CID 172954273) is pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid is CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccc([18F])nc1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1cccc([125I])c1.CC(CCC(=O)O)NC(=O)NCCCCCNC(=O)c1ccnc([18F])c1.CC(CCC(=O)O)NC(=O)NCCSCc1ccnc([18F])c1.Cc1ccc(/C=N/Nc2ccc(C(=O)NCCCCCNC(=O)NC(CCC(=O)O)C(=O)O)cn2)cc1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid?
The InChIKey is ZCMPWTHOZSMCNG-UHADOORBSA-N. The full InChI is InChI=1S/C25H32N6O6.C18H26IN3O4.2C17H25FN4O4.C14H20FN3O3S.5CO2/c1-17-5-7-18(8-6-17)15-29-31-21-11-9-19(16-28-21)23(34)26-13-3-2-4-14-27-25(37)30-20(24(35)36)10-12-22(32)33;1-13(8-9-16(23)24)22-18(26)21-11-4-2-3-10-20-17(25)14-6-5-7-15(19)12-14;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;1-10(2-3-13(19)20)18-14(21)17-6-7-22-9-11-4-5-16-12(15)8-11;5*2-1-3/h5-9,11,15-16,20H,2-4,10,12-14H2,1H3,(H,26,34)(H,28,31)(H,32,33)(H,35,36)(H2,27,30,37);5-7,12-13H,2-4,8-11H2,1H3,(H,20,25)(H,23,24)(H2,21,22,26);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);4-5,8,10H,2-3,6-7,9H2,1H3,(H,19,20)(H2,17,18,21);;;;;/b29-15+;;;;;;;;;/i;19-2;2*18-1;15-1;;;;;.
What are the key properties of pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid?
pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 2269.16 g/mol, XLogP of 7.53, 57 rotatable bonds, 21 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(carbon dioxide);4-[5-[(2-(18F)fluoropyridine-4-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[5-[(6-(18F)fluoropyridine-3-carbonyl)amino]pentylcarbamoylamino]pentanoic acid;4-[2-[(2-(18F)fluoro-4-pyridinyl)methylsulfanyl]ethylcarbamoylamino]pentanoic acid;4-[5-[(3-(125I)iodobenzoyl)amino]pentylcarbamoylamino]pentanoic acid;2-[5-[[6-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]pyridine-3-carbonyl]amino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 172954273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).