3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate

C46H52N2O10S4 — CID 10123836

IUPAC3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate
SMILESCOc1ccc2cc(C(C)C(=O)OCCCOC(=O)C3CCCN3C(=S)SSC(=S)N3CCCC3C(=O)OCCCOC(=O)C(C)c3ccc4cc(OC)ccc4c3)ccc2c1
InChIInChI=1S/C46H52N2O10S4/c1-29(31-11-13-35-27-37(53-3)17-15-33(35)25-31)41(49)55-21-7-23-57-43(51)39-9-5-19-47(39)45(59)61-62-46(60)48-20-6-10-40(48)44(52)58-24-8-22-56-42(50)30(2)32-12-14-36-28-38(54-4)18-16-34(36)26-32/h11-18,25-30,39-40H,5-10,19-24H2,1-4H3
InChIKeyWAEMGPVKIUXIBG-UHFFFAOYSA-N
MW921.19 g/mol
LogP8.75
Rot. Bonds16

About 3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate

3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate (PubChem CID 10123836) has the molecular formula C46H52N2O10S4 and a molecular weight of 921.19 g/mol. Its IUPAC name is 3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate
PubChem CID10123836
Molecular FormulaC46H52N2O10S4
Molecular Weight921.19 g/mol
Exact Mass920.25
IUPAC Name3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate
SMILESCOc1ccc2cc(C(C)C(=O)OCCCOC(=O)C3CCCN3C(=S)SSC(=S)N3CCCC3C(=O)OCCCOC(=O)C(C)c3ccc4cc(OC)ccc4c3)ccc2c1
InChIInChI=1S/C46H52N2O10S4/c1-29(31-11-13-35-27-37(53-3)17-15-33(35)25-31)41(49)55-21-7-23-57-43(51)39-9-5-19-47(39)45(59)61-62-46(60)48-20-6-10-40(48)44(52)58-24-8-22-56-42(50)30(2)32-12-14-36-28-38(54-4)18-16-34(36)26-32/h11-18,25-30,39-40H,5-10,19-24H2,1-4H3
InChIKeyWAEMGPVKIUXIBG-UHFFFAOYSA-N
XLogP8.75
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.19
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate?
The IUPAC name of 3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate (CID 10123836) is 3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate.
What is the SMILES notation for 3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate?
The canonical SMILES for 3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate is COc1ccc2cc(C(C)C(=O)OCCCOC(=O)C3CCCN3C(=S)SSC(=S)N3CCCC3C(=O)OCCCOC(=O)C(C)c3ccc4cc(OC)ccc4c3)ccc2c1.
What is the InChIKey of 3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate?
The InChIKey is WAEMGPVKIUXIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N2O10S4/c1-29(31-11-13-35-27-37(53-3)17-15-33(35)25-31)41(49)55-21-7-23-57-43(51)39-9-5-19-47(39)45(59)61-62-46(60)48-20-6-10-40(48)44(52)58-24-8-22-56-42(50)30(2)32-12-14-36-28-38(54-4)18-16-34(36)26-32/h11-18,25-30,39-40H,5-10,19-24H2,1-4H3.
What are the key properties of 3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate?
3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate has a molecular weight of 921.19 g/mol, XLogP of 8.75, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl 1-[[2-[3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propoxycarbonyl]pyrrolidine-1-carbothioyl]disulfanyl]carbothioylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10123836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).