tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C38H49N3O9S2 — CID 88546347

About tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 88546347) has the molecular formula C38H49N3O9S2 and a molecular weight of 755.96 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• PubChem CID: 88546347
• Molecular Formula: C38H49N3O9S2
• Molecular Weight: 755.96 g/mol
• Exact Mass: 755.29
• IUPAC Name: tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• SMILES: COc1cc(O)cc(-c2cc(CCCNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
• InChI: InChI=1S/C38H49N3O9S2/c1-37(2,3)49-32(43)19-27(40-35(46)50-38(4,5)6)33(44)39-12-8-9-23-17-29(24-15-25(42)18-26(16-24)47-7)48-30(23)20-31-34(45)41(36(51)52-31)28-14-21-10-11-22(28)13-21/h15-18,20-22,27-28,42H,8-14,19H2,1-7H3,(H,39,44)(H,40,46)/b31-20-
• InChIKey: RMQOQSQHBJGWPK-GTWSWNCMSA-N
• XLogP: 6.72
• TPSA: 156.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.96
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The IUPAC name of tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 88546347) is tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COc1cc(O)cc(-c2cc(CCCNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.

What is the InChIKey of tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The InChIKey is RMQOQSQHBJGWPK-GTWSWNCMSA-N. The full InChI is InChI=1S/C38H49N3O9S2/c1-37(2,3)49-32(43)19-27(40-35(46)50-38(4,5)6)33(44)39-12-8-9-23-17-29(24-15-25(42)18-26(16-24)47-7)48-30(23)20-31-34(45)41(36(51)52-31)28-14-21-10-11-22(28)13-21/h15-18,20-22,27-28,42H,8-14,19H2,1-7H3,(H,39,44)(H,40,46)/b31-20-.

What are the key properties of tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 755.96 g/mol, XLogP of 6.72, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3-hydroxy-5-methoxyphenyl)furan-3-yl]propylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 88546347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).