5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C37H47N3O9S2 — CID 89485094

About 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 89485094) has the molecular formula C37H47N3O9S2 and a molecular weight of 741.93 g/mol. Its IUPAC name is 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• PubChem CID: 89485094
• Molecular Formula: C37H47N3O9S2
• Molecular Weight: 741.93 g/mol
• Exact Mass: 741.28
• IUPAC Name: 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• SMILES: COc1cc(OC)cc(-c2cc(CCCCCOC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
• InChI: InChI=1S/C37H47N3O9S2/c1-37(2,3)49-35(44)39-27(19-32(38)41)34(43)47-12-8-6-7-9-23-17-29(24-15-25(45-4)18-26(16-24)46-5)48-30(23)20-31-33(42)40(36(50)51-31)28-14-21-10-11-22(28)13-21/h15-18,20-22,27-28H,6-14,19H2,1-5H3,(H2,38,41)(H,39,44)/b31-20-/t21?,22?,27-,28?/m0/s1
• InChIKey: PWRCJKBZYXMQRB-RWBJWRDXSA-N
• XLogP: 6.38
• TPSA: 159.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.93
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
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 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The IUPAC name of 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 89485094) is 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

What is the SMILES notation for 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

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

What is the InChIKey of 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The InChIKey is PWRCJKBZYXMQRB-RWBJWRDXSA-N. The full InChI is InChI=1S/C37H47N3O9S2/c1-37(2,3)49-35(44)39-27(19-32(38)41)34(43)47-12-8-6-7-9-23-17-29(24-15-25(45-4)18-26(16-24)46-5)48-30(23)20-31-33(42)40(36(50)51-31)28-14-21-10-11-22(28)13-21/h15-18,20-22,27-28H,6-14,19H2,1-5H3,(H2,38,41)(H,39,44)/b31-20-/t21?,22?,27-,28?/m0/s1.

What are the key properties of 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 741.93 g/mol, XLogP of 6.38, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-(3,5-dimethoxyphenyl)furan-3-yl]pentyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 89485094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).