carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid

C26H30FN5O8 — CID 172953487

IUPACcarbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NCCCCCNC(=O)c1ccc(N/N=C/c2ccc([18F])cc2)cc1)C(=O)O.O=C=O
InChIInChI=1S/C25H30FN5O6.CO2/c26-19-8-4-17(5-9-19)16-29-31-20-10-6-18(7-11-20)23(34)27-14-2-1-3-15-28-25(37)30-21(24(35)36)12-13-22(32)33;2-1-3/h4-11,16,21,31H,1-3,12-15H2,(H,27,34)(H,32,33)(H,35,36)(H2,28,30,37);/b29-16+;/i26-1;
InChIKeyMZOHXIYCRUIHNB-QBNYEZRASA-N
MW558.55 g/mol
LogP2.21
Rot. Bonds15

About carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid

carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid (PubChem CID 172953487) has the molecular formula C26H30FN5O8 and a molecular weight of 558.55 g/mol. Its IUPAC name is carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Namecarbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
PubChem CID172953487
Molecular FormulaC26H30FN5O8
Molecular Weight558.55 g/mol
Exact Mass558.21
IUPAC Namecarbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NCCCCCNC(=O)c1ccc(N/N=C/c2ccc([18F])cc2)cc1)C(=O)O.O=C=O
InChIInChI=1S/C25H30FN5O6.CO2/c26-19-8-4-17(5-9-19)16-29-31-20-10-6-18(7-11-20)23(34)27-14-2-1-3-15-28-25(37)30-21(24(35)36)12-13-22(32)33;2-1-3/h4-11,16,21,31H,1-3,12-15H2,(H,27,34)(H,32,33)(H,35,36)(H2,28,30,37);/b29-16+;/i26-1;
InChIKeyMZOHXIYCRUIHNB-QBNYEZRASA-N
XLogP2.21
TPSA203.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[[4-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 88933533
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
CID 58299485
CID 58299485
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
CID 89414826
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
(2S)-2-[5-[(4-iodophenyl)carbamoylamino]pentylcarbamoylamino]pentanedioic acid
CID 71143080
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
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
(2S)-2-[5-[(5-(18F)fluoropyrazine-2-carbonyl)amino]pentylcarbamoylamino]pentanedioic acid
CID 130432468
(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 carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid?
The IUPAC name of carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid (CID 172953487) is carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid?
The canonical SMILES for carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NCCCCCNC(=O)c1ccc(N/N=C/c2ccc([18F])cc2)cc1)C(=O)O.O=C=O.
What is the InChIKey of carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid?
The InChIKey is MZOHXIYCRUIHNB-QBNYEZRASA-N. The full InChI is InChI=1S/C25H30FN5O6.CO2/c26-19-8-4-17(5-9-19)16-29-31-20-10-6-18(7-11-20)23(34)27-14-2-1-3-15-28-25(37)30-21(24(35)36)12-13-22(32)33;2-1-3/h4-11,16,21,31H,1-3,12-15H2,(H,27,34)(H,32,33)(H,35,36)(H2,28,30,37);/b29-16+;/i26-1;.
What are the key properties of carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid?
carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid has a molecular weight of 558.55 g/mol, XLogP of 2.21, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[5-[[4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoyl]amino]pentylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 172953487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).