1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid

C45H55N6O8S2+ — CID 142495696

IUPAC1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC=CC(/C=C/c1ccc(N2CC(O)CC2C(=O)O)cc1)=C\C=N\CC(O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N3CC(O)CC3C(=O)OC)cc2)cc1
InChIInChI=1S/C45H54N6O8S2/c1-3-32(4-5-33-8-12-36(13-9-33)50-29-38(52)26-40(50)44(56)57)16-19-46-28-42(54)47-20-24-60-61-25-21-48-43(55)31-49-22-17-35(18-23-49)7-6-34-10-14-37(15-11-34)51-30-39(53)27-41(51)45(58)59-2/h3-19,22-23,38-42,47,52-54H,1,20-21,24-31H2,2H3,(H-,48,55,56,57)/p+1/b5-4+,32-16+,46-19+
InChIKeyBEYORSCWMNELQP-BBUKOXQASA-O
MW872.10 g/mol
LogP3.58
Rot. Bonds22

About 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 142495696) has the molecular formula C45H55N6O8S2+ and a molecular weight of 872.10 g/mol. Its IUPAC name is 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID142495696
Molecular FormulaC45H55N6O8S2+
Molecular Weight872.10 g/mol
Exact Mass871.35
IUPAC Name1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC=CC(/C=C/c1ccc(N2CC(O)CC2C(=O)O)cc1)=C\C=N\CC(O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N3CC(O)CC3C(=O)OC)cc2)cc1
InChIInChI=1S/C45H54N6O8S2/c1-3-32(4-5-33-8-12-36(13-9-33)50-29-38(52)26-40(50)44(56)57)16-19-46-28-42(54)47-20-24-60-61-25-21-48-43(55)31-49-22-17-35(18-23-49)7-6-34-10-14-37(15-11-34)51-30-39(53)27-41(51)45(58)59-2/h3-19,22-23,38-42,47,52-54H,1,20-21,24-31H2,2H3,(H-,48,55,56,57)/p+1/b5-4+,32-16+,46-19+
InChIKeyBEYORSCWMNELQP-BBUKOXQASA-O
XLogP3.58
TPSA188.14 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.10
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 89191661
2-[[(2E,4E)-5-[4-[bis(1-hydroxybutyl)amino]phenyl]-3-ethenylpenta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-[bis(1-hydroxybutyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
CID 89191657
3-[[2-carboxy-2-[[2-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyl]disulfanyl]-2-[[2-[[3-ethenyl-5-[4-(3-hydroxypyrrolidin-1-yl)phenyl]penta-2,4-dienylidene]amino]acetyl]amino]propanoic acid
CID 123742453
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
3-[[2-carboxy-2-[[2-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyl]disulfanyl]-2-[[2-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]propanoic acid
CID 76601578
N'-[4-[(1E,3E)-5-[2-[2-[4-[(E)-2-[4-[butyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]-3-ethenylpenta-1,3-dienyl]phenyl]-N'-methylpropane-1,3-diamine
CID 138638445
N-[2-[2-[[2-[2-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]-2-[1-[4-(3-hydroxypyrrolidin-1-yl)phenyl]hepta-1,4,6-trien-3-ylideneamino]acetamide
CID 123748428
2-[4-[(E)-2-[1-[4-[2-[2-[4-[[(1Z,3Z)-3-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]hexa-1,3,5-trienyl]amino]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]acetic acid
CID 129060403
2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate
CID 58121437
(2S,4S)-1-[3-(4-ethylphenyl)prop-2-enoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78998533
N-[2-[2-[4-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]-4-[4-[2-(3-methoxy-4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide
CID 123518104
4-[(E)-2-[1-[2-[[(E)-2-[[(2E,4E)-5-(4-aminophenyl)-3-ethenylpenta-2,4-dienylidene]amino]ethenyl]disulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 143547067

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 142495696) is 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid is C=CC(/C=C/c1ccc(N2CC(O)CC2C(=O)O)cc1)=C\C=N\CC(O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N3CC(O)CC3C(=O)OC)cc2)cc1.
What is the InChIKey of 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is BEYORSCWMNELQP-BBUKOXQASA-O. The full InChI is InChI=1S/C45H54N6O8S2/c1-3-32(4-5-33-8-12-36(13-9-33)50-29-38(52)26-40(50)44(56)57)16-19-46-28-42(54)47-20-24-60-61-25-21-48-43(55)31-49-22-17-35(18-23-49)7-6-34-10-14-37(15-11-34)51-30-39(53)27-41(51)45(58)59-2/h3-19,22-23,38-42,47,52-54H,1,20-21,24-31H2,2H3,(H-,48,55,56,57)/p+1/b5-4+,32-16+,46-19+.
What are the key properties of 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 872.10 g/mol, XLogP of 3.58, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1E,3E)-3-ethenyl-5-[2-hydroxy-2-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethylamino]ethyl]iminopenta-1,3-dienyl]phenyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142495696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).