carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate

C49H59N5O10S2+2 — CID 160516673

IUPACcarbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate
SMILESCCOC(=O)C(CSSCC(CC)NC(=O)C[n+]1ccc(/C=C/c2ccc(N3CC(O)C(O)C3)cc2)cc1)CC(=O)C[n+]1ccc(/C=C/c2ccc(N3CC(O)C(O)C3)cc2)cc1.O=C=O
InChIInChI=1S/C48H58N5O8S2.CO2/c1-3-39(49-47(59)31-51-23-19-37(20-24-51)8-6-35-11-15-41(16-12-35)53-29-45(57)46(58)30-53)33-63-62-32-38(48(60)61-4-2)25-42(54)26-50-21-17-36(18-22-50)7-5-34-9-13-40(14-10-34)52-27-43(55)44(56)28-52;2-1-3/h5-24,38-39,43-46,55-58H,3-4,25-33H2,1-2H3;/q+1;/p+1
InChIKeyQTTCOBGYQGWMOC-UHFFFAOYSA-O
MW942.17 g/mol
LogP3.22
Rot. Bonds21

About carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate

carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate (PubChem CID 160516673) has the molecular formula C49H59N5O10S2+2 and a molecular weight of 942.17 g/mol. Its IUPAC name is carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate.

Molecular Properties

Compound Namecarbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate
PubChem CID160516673
Molecular FormulaC49H59N5O10S2+2
Molecular Weight942.17 g/mol
Exact Mass941.37
IUPAC Namecarbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate
SMILESCCOC(=O)C(CSSCC(CC)NC(=O)C[n+]1ccc(/C=C/c2ccc(N3CC(O)C(O)C3)cc2)cc1)CC(=O)C[n+]1ccc(/C=C/c2ccc(N3CC(O)C(O)C3)cc2)cc1.O=C=O
InChIInChI=1S/C48H58N5O8S2.CO2/c1-3-39(49-47(59)31-51-23-19-37(20-24-51)8-6-35-11-15-41(16-12-35)53-29-45(57)46(58)30-53)33-63-62-32-38(48(60)61-4-2)25-42(54)26-50-21-17-36(18-22-50)7-5-34-9-13-40(14-10-34)52-27-43(55)44(56)28-52;2-1-3/h5-24,38-39,43-46,55-58H,3-4,25-33H2,1-2H3;/q+1;/p+1
InChIKeyQTTCOBGYQGWMOC-UHFFFAOYSA-O
XLogP3.22
TPSA201.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.17
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate?
The IUPAC name of carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate (CID 160516673) is carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate.
What is the SMILES notation for carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate?
The canonical SMILES for carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate is CCOC(=O)C(CSSCC(CC)NC(=O)C[n+]1ccc(/C=C/c2ccc(N3CC(O)C(O)C3)cc2)cc1)CC(=O)C[n+]1ccc(/C=C/c2ccc(N3CC(O)C(O)C3)cc2)cc1.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate?
The InChIKey is QTTCOBGYQGWMOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H58N5O8S2.CO2/c1-3-39(49-47(59)31-51-23-19-37(20-24-51)8-6-35-11-15-41(16-12-35)53-29-45(57)46(58)30-53)33-63-62-32-38(48(60)61-4-2)25-42(54)26-50-21-17-36(18-22-50)7-5-34-9-13-40(14-10-34)52-27-43(55)44(56)28-52;2-1-3/h5-24,38-39,43-46,55-58H,3-4,25-33H2,1-2H3;/q+1;/p+1.
What are the key properties of carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate?
carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate has a molecular weight of 942.17 g/mol, XLogP of 3.22, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 5-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]-2-[[2-[[2-[4-[(E)-2-[4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]butyldisulfanyl]methyl]-4-oxopentanoate is sourced from PubChem (CID 160516673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).