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

C44H50N6O8S2+2 — CID 76601578

IUPAC3-[[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
SMILESO=C(C[n+]1ccc(C=Cc2ccc(N3CCC(O)C3)cc2)cc1)NC(CSSCC(NC(=O)C[n+]1ccc(C=Cc2ccc(N3CCC(O)C3)cc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C44H48N6O8S2/c51-37-17-23-49(25-37)35-9-5-31(6-10-35)1-3-33-13-19-47(20-14-33)27-41(53)45-39(43(55)56)29-59-60-30-40(44(57)58)46-42(54)28-48-21-15-34(16-22-48)4-2-32-7-11-36(12-8-32)50-24-18-38(52)26-50/h1-16,19-22,37-40,51-52H,17-18,23-30H2,(H2-2,45,46,53,54,55,56,57,58)/p+2
InChIKeyRUFRZIUULGWKAK-UHFFFAOYSA-P
MW855.05 g/mol
LogP2.96
Rot. Bonds19

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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]propanoic acid (PubChem CID 76601578) has the molecular formula C44H50N6O8S2+2 and a molecular weight of 855.05 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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[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
PubChem CID76601578
Molecular FormulaC44H50N6O8S2+2
Molecular Weight855.05 g/mol
Exact Mass854.31
IUPAC Name3-[[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
SMILESO=C(C[n+]1ccc(C=Cc2ccc(N3CCC(O)C3)cc2)cc1)NC(CSSCC(NC(=O)C[n+]1ccc(C=Cc2ccc(N3CCC(O)C3)cc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C44H48N6O8S2/c51-37-17-23-49(25-37)35-9-5-31(6-10-35)1-3-33-13-19-47(20-14-33)27-41(53)45-39(43(55)56)29-59-60-30-40(44(57)58)46-42(54)28-48-21-15-34(16-22-48)4-2-32-7-11-36(12-8-32)50-24-18-38(52)26-50/h1-16,19-22,37-40,51-52H,17-18,23-30H2,(H2-2,45,46,53,54,55,56,57,58)/p+2
InChIKeyRUFRZIUULGWKAK-UHFFFAOYSA-P
XLogP2.96
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 52.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}

Analyze 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 with MolForge

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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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]propanoic acid (CID 76601578) 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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]propanoic acid is O=C(C[n+]1ccc(C=Cc2ccc(N3CCC(O)C3)cc2)cc1)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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]propanoic acid?
The InChIKey is RUFRZIUULGWKAK-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H48N6O8S2/c51-37-17-23-49(25-37)35-9-5-31(6-10-35)1-3-33-13-19-47(20-14-33)27-41(53)45-39(43(55)56)29-59-60-30-40(44(57)58)46-42(54)28-48-21-15-34(16-22-48)4-2-32-7-11-36(12-8-32)50-24-18-38(52)26-50/h1-16,19-22,37-40,51-52H,17-18,23-30H2,(H2-2,45,46,53,54,55,56,57,58)/p+2.
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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]propanoic acid has a molecular weight of 855.05 g/mol, XLogP of 2.96, 19 rotatable bonds, 6 hydrogen bond donors, and 10 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-[4-[2-[4-(3-hydroxypyrrolidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 76601578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).