[(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate

C32H38FN3O5S — CID 87332350

About [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate

[(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate (PubChem CID 87332350) has the molecular formula C32H38FN3O5S and a molecular weight of 595.74 g/mol. Its IUPAC name is [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate.

Molecular Properties

• Compound Name: [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate
• PubChem CID: 87332350
• Molecular Formula: C32H38FN3O5S
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.25
• IUPAC Name: [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate
• SMILES: CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(c(C(=O)SCC(N)=O)nn5-c5ccc(F)cc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
• InChI: InChI=1S/C32H38FN3O5S/c1-4-27(39)41-25-12-11-22-20-10-5-17-13-23-21(14-31(17,2)28(20)24(37)15-32(22,25)3)29(30(40)42-16-26(34)38)35-36(23)19-8-6-18(33)7-9-19/h6-9,13,20,22,24-25,28,37H,4-5,10-12,14-16H2,1-3H3,(H2,34,38)/t20-,22-,24-,25+,28+,31-,32-/m0/s1
• InChIKey: HZIIUCURJBOQLT-GYUQFHTGSA-N
• XLogP: 4.84
• TPSA: 124.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate?

The IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate (CID 87332350) is [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate.

What is the SMILES notation for [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate?

The canonical SMILES for [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate is CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=Cc5c(c(C(=O)SCC(N)=O)nn5-c5ccc(F)cc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C.

What is the InChIKey of [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate?

The InChIKey is HZIIUCURJBOQLT-GYUQFHTGSA-N. The full InChI is InChI=1S/C32H38FN3O5S/c1-4-27(39)41-25-12-11-22-20-10-5-17-13-23-21(14-31(17,2)28(20)24(37)15-32(22,25)3)29(30(40)42-16-26(34)38)35-36(23)19-8-6-18(33)7-9-19/h6-9,13,20,22,24-25,28,37H,4-5,10-12,14-16H2,1-3H3,(H2,34,38)/t20-,22-,24-,25+,28+,31-,32-/m0/s1.

What are the key properties of [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate?

[(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate has a molecular weight of 595.74 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,13S,14S,17R,18S,20S)-5-(2-amino-2-oxoethyl)sulfanylcarbonyl-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] propanoate is sourced from PubChem (CID 87332350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).