2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid

C44H55N6O6S2+ — CID 90084578

IUPAC2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(/C=C/C2=CCN(CCCC(=O)NCCSSCCNC(=O)CCC[n+]3ccc(/C=C/c4ccc(N(C)CC(=O)O)cc4)cc3)C=C2)cc1
InChIInChI=1S/C44H54N6O6S2/c1-47(33-43(53)54)39-15-11-35(12-16-39)7-9-37-19-27-49(28-20-37)25-3-5-41(51)45-23-31-57-58-32-24-46-42(52)6-4-26-50-29-21-38(22-30-50)10-8-36-13-17-40(18-14-36)48(2)34-44(55)56/h7-22,27-29H,3-6,23-26,30-34H2,1-2H3,(H3-,45,46,51,52,53,54,55,56)/p+1/b10-8+
InChIKeyYMJNYDHFHHSXKG-CSKARUKUSA-O
MW828.09 g/mol
LogP5.83
Rot. Bonds25

About 2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid

2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid (PubChem CID 90084578) has the molecular formula C44H55N6O6S2+ and a molecular weight of 828.09 g/mol. Its IUPAC name is 2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid
PubChem CID90084578
Molecular FormulaC44H55N6O6S2+
Molecular Weight828.09 g/mol
Exact Mass827.36
IUPAC Name2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(/C=C/C2=CCN(CCCC(=O)NCCSSCCNC(=O)CCC[n+]3ccc(/C=C/c4ccc(N(C)CC(=O)O)cc4)cc3)C=C2)cc1
InChIInChI=1S/C44H54N6O6S2/c1-47(33-43(53)54)39-15-11-35(12-16-39)7-9-37-19-27-49(28-20-37)25-3-5-41(51)45-23-31-57-58-32-24-46-42(52)6-4-26-50-29-21-38(22-30-50)10-8-36-13-17-40(18-14-36)48(2)34-44(55)56/h7-22,27-29H,3-6,23-26,30-34H2,1-2H3,(H3-,45,46,51,52,53,54,55,56)/p+1/b10-8+
InChIKeyYMJNYDHFHHSXKG-CSKARUKUSA-O
XLogP5.83
TPSA146.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.09
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid?
The IUPAC name of 2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid (CID 90084578) is 2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid is CN(CC(=O)O)c1ccc(/C=C/C2=CCN(CCCC(=O)NCCSSCCNC(=O)CCC[n+]3ccc(/C=C/c4ccc(N(C)CC(=O)O)cc4)cc3)C=C2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid?
The InChIKey is YMJNYDHFHHSXKG-CSKARUKUSA-O. The full InChI is InChI=1S/C44H54N6O6S2/c1-47(33-43(53)54)39-15-11-35(12-16-39)7-9-37-19-27-49(28-20-37)25-3-5-41(51)45-23-31-57-58-32-24-46-42(52)6-4-26-50-29-21-38(22-30-50)10-8-36-13-17-40(18-14-36)48(2)34-44(55)56/h7-22,27-29H,3-6,23-26,30-34H2,1-2H3,(H3-,45,46,51,52,53,54,55,56)/p+1/b10-8+.
What are the key properties of 2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid?
2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid has a molecular weight of 828.09 g/mol, XLogP of 5.83, 25 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid is sourced from PubChem (CID 90084578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).