[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate

C55H73N5O17S — CID 158348806

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate (PubChem CID 158348806) has the molecular formula C55H73N5O17S and a molecular weight of 1108.27 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate
• PubChem CID: 158348806
• Molecular Formula: C55H73N5O17S
• Molecular Weight: 1108.27 g/mol
• Exact Mass: 1107.47
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate
• SMILES: CC[C@@]1(OC(=O)CNC(=O)COCCOCCOCCOCCNC(=O)COCCOCCOCCOCCOCCCC(=O)CCSCCc2ccncc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C55H73N5O17S/c1-2-55(46-35-48-52-43(34-42-6-3-4-8-47(42)59-52)37-60(48)53(65)45(46)38-76-54(55)66)77-51(64)36-58-50(63)40-75-31-29-73-26-24-70-21-19-68-17-15-57-49(62)39-74-30-28-72-27-25-71-23-22-69-20-18-67-16-5-7-44(61)12-33-78-32-11-41-9-13-56-14-10-41/h3-4,6,8-10,13-14,34-35H,2,5,7,11-12,15-33,36-40H2,1H3,(H,57,62)(H,58,63)/t55-/m0/s1
• InChIKey: IIGIPYWRYZYHPT-GNFJTHHVSA-N
• XLogP: 3.12
• TPSA: 258.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.27
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate (CID 158348806) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate is CC[C@@]1(OC(=O)CNC(=O)COCCOCCOCCOCCNC(=O)COCCOCCOCCOCCOCCCC(=O)CCSCCc2ccncc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate?

The InChIKey is IIGIPYWRYZYHPT-GNFJTHHVSA-N. The full InChI is InChI=1S/C55H73N5O17S/c1-2-55(46-35-48-52-43(34-42-6-3-4-8-47(42)59-52)37-60(48)53(65)45(46)38-76-54(55)66)77-51(64)36-58-50(63)40-75-31-29-73-26-24-70-21-19-68-17-15-57-49(62)39-74-30-28-72-27-25-71-23-22-69-20-18-67-16-5-7-44(61)12-33-78-32-11-41-9-13-56-14-10-41/h3-4,6,8-10,13-14,34-35H,2,5,7,11-12,15-33,36-40H2,1H3,(H,57,62)(H,58,63)/t55-/m0/s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate?

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate has a molecular weight of 1108.27 g/mol, XLogP of 3.12, 42 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[4-oxo-6-(2-pyridin-4-ylethylsulfanyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate is sourced from PubChem (CID 158348806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).