[(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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate

C42H49N5O11S — CID 91938029

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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate (PubChem CID 91938029) has the molecular formula C42H49N5O11S and a molecular weight of 831.94 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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate
• PubChem CID: 91938029
• Molecular Formula: C42H49N5O11S
• Molecular Weight: 831.94 g/mol
• Exact Mass: 831.31
• 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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate
• SMILES: CC[C@@]1(OC(=O)CNC(=O)COCCOCCOCCOCCNC(=O)CCSCCc2ccncc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C42H49N5O11S/c1-2-42(33-24-35-39-31(23-30-5-3-4-6-34(30)46-39)26-47(35)40(51)32(33)27-57-41(42)52)58-38(50)25-45-37(49)28-56-20-19-55-18-17-54-16-15-53-14-13-44-36(48)10-22-59-21-9-29-7-11-43-12-8-29/h3-8,11-12,23-24H,2,9-10,13-22,25-28H2,1H3,(H,44,48)(H,45,49)/t42-/m0/s1
• InChIKey: DGMKERUGNPGNLB-WBCKFURZSA-N
• XLogP: 2.69
• TPSA: 195.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.94
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate (CID 91938029) 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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate is CC[C@@]1(OC(=O)CNC(=O)COCCOCCOCCOCCNC(=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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate?

The InChIKey is DGMKERUGNPGNLB-WBCKFURZSA-N. The full InChI is InChI=1S/C42H49N5O11S/c1-2-42(33-24-35-39-31(23-30-5-3-4-6-34(30)46-39)26-47(35)40(51)32(33)27-57-41(42)52)58-38(50)25-45-37(49)28-56-20-19-55-18-17-54-16-15-53-14-13-44-36(48)10-22-59-21-9-29-7-11-43-12-8-29/h3-8,11-12,23-24H,2,9-10,13-22,25-28H2,1H3,(H,44,48)(H,45,49)/t42-/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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate has a molecular weight of 831.94 g/mol, XLogP of 2.69, 24 rotatable bonds, 2 hydrogen bond donors, and 15 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-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]acetate is sourced from PubChem (CID 91938029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).