(2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid

C77H109F4N15O32 — CID 158496121

IUPAC(2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid
SMILESC[18F].C[18F].C[18F].C[18F].O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccccc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccccn1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cccnc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccncc1)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C18H25N3O6.3C17H24N4O6.4CH3F.4CO2/c22-15(23)10-9-14(17(25)26)21-18(27)20-12-6-2-5-11-19-16(24)13-7-3-1-4-8-13;22-14(23)8-7-13(16(25)26)21-17(27)20-11-4-1-3-10-19-15(24)12-6-2-5-9-18-12;22-14(23)5-4-13(16(25)26)21-17(27)20-9-3-1-2-8-19-15(24)12-6-10-18-11-7-12;22-14(23)7-6-13(16(25)26)21-17(27)20-10-3-1-2-9-19-15(24)12-5-4-8-18-11-12;4*1-2;4*2-1-3/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);2,5-6,9,13H,1,3-4,7-8,10-11H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);6-7,10-11,13H,1-5,8-9H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);4-5,8,11,13H,1-3,6-7,9-10H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);4*1H3;;;;/t14-;3*13-;;;;;;;;/m0000......../s1/i;;;;4*2-1;;;;
InChIKeyHJHUVPHQSLGXNQ-GDZZOILDSA-N
MW1828.80 g/mol
LogP3.01
Rot. Bonds48

About (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid

(2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid (PubChem CID 158496121) has the molecular formula C77H109F4N15O32 and a molecular weight of 1828.80 g/mol. Its IUPAC name is (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid
PubChem CID158496121
Molecular FormulaC77H109F4N15O32
Molecular Weight1828.80 g/mol
Exact Mass1827.74
IUPAC Name(2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid
SMILESC[18F].C[18F].C[18F].C[18F].O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccccc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccccn1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cccnc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccncc1)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C18H25N3O6.3C17H24N4O6.4CH3F.4CO2/c22-15(23)10-9-14(17(25)26)21-18(27)20-12-6-2-5-11-19-16(24)13-7-3-1-4-8-13;22-14(23)8-7-13(16(25)26)21-17(27)20-11-4-1-3-10-19-15(24)12-6-2-5-9-18-12;22-14(23)5-4-13(16(25)26)21-17(27)20-9-3-1-2-8-19-15(24)12-6-10-18-11-7-12;22-14(23)7-6-13(16(25)26)21-17(27)20-10-3-1-2-9-19-15(24)12-5-4-8-18-11-12;4*1-2;4*2-1-3/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);2,5-6,9,13H,1,3-4,7-8,10-11H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);6-7,10-11,13H,1-5,8-9H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);4-5,8,11,13H,1-3,6-7,9-10H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);4*1H3;;;;/t14-;3*13-;;;;;;;;/m0000......../s1/i;;;;4*2-1;;;;
InChIKeyHJHUVPHQSLGXNQ-GDZZOILDSA-N
XLogP3.01
TPSA754.55 Ų
H-Bond Donors20
H-Bond Acceptors27
Rotatable Bonds48
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001828.80
LogP ≤ 53.01
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid (CID 158496121) is (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid is C[18F].C[18F].C[18F].C[18F].O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccccc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccccn1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1cccnc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)c1ccncc1)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
The InChIKey is HJHUVPHQSLGXNQ-GDZZOILDSA-N. The full InChI is InChI=1S/C18H25N3O6.3C17H24N4O6.4CH3F.4CO2/c22-15(23)10-9-14(17(25)26)21-18(27)20-12-6-2-5-11-19-16(24)13-7-3-1-4-8-13;22-14(23)8-7-13(16(25)26)21-17(27)20-11-4-1-3-10-19-15(24)12-6-2-5-9-18-12;22-14(23)5-4-13(16(25)26)21-17(27)20-9-3-1-2-8-19-15(24)12-6-10-18-11-7-12;22-14(23)7-6-13(16(25)26)21-17(27)20-10-3-1-2-9-19-15(24)12-5-4-8-18-11-12;4*1-2;4*2-1-3/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);2,5-6,9,13H,1,3-4,7-8,10-11H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);6-7,10-11,13H,1-5,8-9H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);4-5,8,11,13H,1-3,6-7,9-10H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27);4*1H3;;;;/t14-;3*13-;;;;;;;;/m0000......../s1/i;;;;4*2-1;;;;.
What are the key properties of (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid?
(2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid has a molecular weight of 1828.80 g/mol, XLogP of 3.01, 48 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-benzamidopentylcarbamoylamino)pentanedioic acid;tetrakis(carbon dioxide);tetrakis((18F)fluoromethane);(2S)-2-[5-(pyridine-2-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-3-carbonylamino)pentylcarbamoylamino]pentanedioic acid;(2S)-2-[5-(pyridine-4-carbonylamino)pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 158496121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).