[(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate

C35H40FN3O5S — CID 143784979

About [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate

[(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate (PubChem CID 143784979) has the molecular formula C35H40FN3O5S and a molecular weight of 633.79 g/mol. Its IUPAC name is [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate.

Molecular Properties

• Compound Name: [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate
• PubChem CID: 143784979
• Molecular Formula: C35H40FN3O5S
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.27
• IUPAC Name: [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate
• SMILES: CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(OC(=O)C1CCOCC1)C(=O)SCC#N
• InChI: InChI=1S/C35H40FN3O5S/c1-33-18-22-20-38-39(25-6-4-24(36)5-7-25)28(22)17-23(33)3-8-26-27-9-12-35(32(42)45-16-13-37,34(27,2)19-29(40)30(26)33)44-31(41)21-10-14-43-15-11-21/h4-7,17,20-21,26-27,29-30,40H,3,8-12,14-16,18-19H2,1-2H3/t26-,27-,29-,30+,33?,34?,35?/m0/s1
• InChIKey: ABIQZZMCOPHEOB-YFXUNICNSA-N
• XLogP: 5.66
• TPSA: 114.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate?

The IUPAC name of [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate (CID 143784979) is [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate.

What is the SMILES notation for [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate?

The canonical SMILES for [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate is CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)CC2(C)[C@H]1CCC2(OC(=O)C1CCOCC1)C(=O)SCC#N.

What is the InChIKey of [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate?

The InChIKey is ABIQZZMCOPHEOB-YFXUNICNSA-N. The full InChI is InChI=1S/C35H40FN3O5S/c1-33-18-22-20-38-39(25-6-4-24(36)5-7-25)28(22)17-23(33)3-8-26-27-9-12-35(32(42)45-16-13-37,34(27,2)19-29(40)30(26)33)44-31(41)21-10-14-43-15-11-21/h4-7,17,20-21,26-27,29-30,40H,3,8-12,14-16,18-19H2,1-2H3/t26-,27-,29-,30+,33?,34?,35?/m0/s1.

What are the key properties of [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate?

[(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate has a molecular weight of 633.79 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13S,14S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] oxane-4-carboxylate is sourced from PubChem (CID 143784979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).