S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate

C31H42N6O6S — CID 122193367

About S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate

S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate (PubChem CID 122193367) has the molecular formula C31H42N6O6S and a molecular weight of 626.78 g/mol. Its IUPAC name is S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate.

Molecular Properties

• Compound Name: S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate
• PubChem CID: 122193367
• Molecular Formula: C31H42N6O6S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.29
• IUPAC Name: S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate
• SMILES: CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
• InChI: InChI=1S/C31H42N6O6S/c1-19(2)28-25-17-37(36-35-25)18-27(40)43-23(13-9-10-14-44-21(5)38)16-26(39)33-29(20(3)4)31(42)32-24(30(41)34-28)15-22-11-7-6-8-12-22/h6-9,11-13,17,19-20,23-24,28-29H,10,14-16,18H2,1-5H3,(H,32,42)(H,33,39)(H,34,41)/b13-9+/t23-,24-,28-,29-/m1/s1
• InChIKey: HRJQEJQMZLHBPO-SYWNZNGQSA-N
• XLogP: 2.50
• TPSA: 161.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?

The IUPAC name of S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate (CID 122193367) is S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate.

What is the SMILES notation for S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?

The canonical SMILES for S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate is CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1.

What is the InChIKey of S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?

The InChIKey is HRJQEJQMZLHBPO-SYWNZNGQSA-N. The full InChI is InChI=1S/C31H42N6O6S/c1-19(2)28-25-17-37(36-35-25)18-27(40)43-23(13-9-10-14-44-21(5)38)16-26(39)33-29(20(3)4)31(42)32-24(30(41)34-28)15-22-11-7-6-8-12-22/h6-9,11-13,17,19-20,23-24,28-29H,10,14-16,18H2,1-5H3,(H,32,42)(H,33,39)(H,34,41)/b13-9+/t23-,24-,28-,29-/m1/s1.

What are the key properties of S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?

S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate has a molecular weight of 626.78 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(E)-4-[(5S,9R,12R,15R)-12-benzyl-3,7,10,13-tetraoxo-9,15-di(propan-2-yl)-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 122193367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).