[(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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]acetate

C46H57N5O9S — CID 144934212

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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]acetate (PubChem CID 144934212) has the molecular formula C46H57N5O9S and a molecular weight of 856.05 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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]acetate
• PubChem CID: 144934212
• Molecular Formula: C46H57N5O9S
• Molecular Weight: 856.05 g/mol
• Exact Mass: 855.39
• 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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]acetate
• SMILES: CCC(CC)(CCNC(=O)CCSCCc1ccncc1)OCCC(C)(C)OCC(=O)NCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C46H57N5O9S/c1-6-45(7-2,17-21-48-38(52)16-24-61-23-15-31-13-19-47-20-14-31)58-22-18-44(4,5)59-30-39(53)49-27-40(54)60-46(8-3)35-26-37-41-33(25-32-11-9-10-12-36(32)50-41)28-51(37)42(55)34(35)29-57-43(46)56/h9-14,19-20,25-26H,6-8,15-18,21-24,27-30H2,1-5H3,(H,48,52)(H,49,53)/t46-/m0/s1
• InChIKey: BFJFFJWDZULWJZ-DXQCBLCSSA-N
• XLogP: 5.77
• TPSA: 177.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.05
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]acetate (CID 144934212) 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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]acetate is CCC(CC)(CCNC(=O)CCSCCc1ccncc1)OCCC(C)(C)OCC(=O)NCC(=O)O[C@]1(CC)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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]acetate?

The InChIKey is BFJFFJWDZULWJZ-DXQCBLCSSA-N. The full InChI is InChI=1S/C46H57N5O9S/c1-6-45(7-2,17-21-48-38(52)16-24-61-23-15-31-13-19-47-20-14-31)58-22-18-44(4,5)59-30-39(53)49-27-40(54)60-46(8-3)35-26-37-41-33(25-32-11-9-10-12-36(32)50-41)28-51(37)42(55)34(35)29-57-43(46)56/h9-14,19-20,25-26H,6-8,15-18,21-24,27-30H2,1-5H3,(H,48,52)(H,49,53)/t46-/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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]acetate has a molecular weight of 856.05 g/mol, XLogP of 5.77, 22 rotatable bonds, 2 hydrogen bond donors, and 13 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-[4-[3-ethyl-1-[3-(2-pyridin-4-ylethylsulfanyl)propanoylamino]pentan-3-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]acetate is sourced from PubChem (CID 144934212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).