1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C42H48N2O10S2 — CID 123206485

About 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 123206485) has the molecular formula C42H48N2O10S2 and a molecular weight of 804.98 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• PubChem CID: 123206485
• Molecular Formula: C42H48N2O10S2
• Molecular Weight: 804.98 g/mol
• Exact Mass: 804.28
• IUPAC Name: 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• SMILES: COc1cc(OC)cc(-c2cc(CCCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)c(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
• InChI: InChI=1S/C42H48N2O10S2/c1-42(2,3)54-40(48)43-32(39(47)52-24-25-10-7-6-8-11-25)22-37(45)51-15-9-12-28-20-34(29-18-30(49-4)21-31(19-29)50-5)53-35(28)23-36-38(46)44(41(55)56-36)33-17-26-13-14-27(33)16-26/h6-8,10-11,18-21,23,26-27,32-33H,9,12-17,22,24H2,1-5H3,(H,43,48)/t26?,27?,32-,33?/m1/s1
• InChIKey: ITEUAULMJLPAHT-RSKHGWSTSA-N
• XLogP: 7.86
• TPSA: 142.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.98
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The IUPAC name of 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 123206485) is 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

What is the SMILES notation for 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The canonical SMILES for 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is COc1cc(OC)cc(-c2cc(CCCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)c(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.

What is the InChIKey of 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The InChIKey is ITEUAULMJLPAHT-RSKHGWSTSA-N. The full InChI is InChI=1S/C42H48N2O10S2/c1-42(2,3)54-40(48)43-32(39(47)52-24-25-10-7-6-8-11-25)22-37(45)51-15-9-12-28-20-34(29-18-30(49-4)21-31(19-29)50-5)53-35(28)23-36-38(46)44(41(55)56-36)33-17-26-13-14-27(33)16-26/h6-8,10-11,18-21,23,26-27,32-33H,9,12-17,22,24H2,1-5H3,(H,43,48)/t26?,27?,32-,33?/m1/s1.

What are the key properties of 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 804.98 g/mol, XLogP of 7.86, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-[3-[2-[[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]propyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 123206485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).