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

C44H51N6O8S2+ — CID 123742453

About 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

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 (PubChem CID 123742453) has the molecular formula C44H51N6O8S2+ and a molecular weight of 856.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123742453
• Molecular Formula: C44H51N6O8S2+
• Molecular Weight: 856.06 g/mol
• Exact Mass: 855.32
• IUPAC Name: 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
• SMILES: C=CC(C=Cc1ccc(N2CCC(O)C2)cc1)=C/C=N/CC(=O)NC(CSSCC(NC(=O)C[n+]1ccc(C=Cc2ccc(N3CCC(O)C3)cc2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H50N6O8S2/c1-2-31(3-4-32-7-11-35(12-8-32)49-23-18-37(51)26-49)15-20-45-25-41(53)46-39(43(55)56)29-59-60-30-40(44(57)58)47-42(54)28-48-21-16-34(17-22-48)6-5-33-9-13-36(14-10-33)50-24-19-38(52)27-50/h2-17,20-22,37-40,51-52H,1,18-19,23-30H2,(H3-,46,47,53,54,55,56,57,58)/p+1/b4-3?,31-15?,45-20+
• InChIKey: DEIHJPUPTFENLY-IHNJQKPASA-O
• XLogP: 3.70
• TPSA: 195.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.06
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(C=Cc1ccc(N2CCC(O)C2)cc1)=C/C=N/CC(=O)NC(CSSCC(NC(=O)C[n+]1ccc(C=Cc2ccc(N3CCC(O)C3)cc2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 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?

The InChIKey is DEIHJPUPTFENLY-IHNJQKPASA-O. The full InChI is InChI=1S/C44H50N6O8S2/c1-2-31(3-4-32-7-11-35(12-8-32)49-23-18-37(51)26-49)15-20-45-25-41(53)46-39(43(55)56)29-59-60-30-40(44(57)58)47-42(54)28-48-21-16-34(17-22-48)6-5-33-9-13-36(14-10-33)50-24-19-38(52)27-50/h2-17,20-22,37-40,51-52H,1,18-19,23-30H2,(H3-,46,47,53,54,55,56,57,58)/p+1/b4-3?,31-15?,45-20+.

What are the key properties of 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?

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 has a molecular weight of 856.06 g/mol, XLogP of 3.70, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123742453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).