[(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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]acetate

C66H70N6O16S2 — CID 162067183

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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]acetate (PubChem CID 162067183) has the molecular formula C66H70N6O16S2 and a molecular weight of 1267.45 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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]acetate
• PubChem CID: 162067183
• Molecular Formula: C66H70N6O16S2
• Molecular Weight: 1267.45 g/mol
• Exact Mass: 1266.43
• 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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]acetate
• SMILES: CCC(CSC1CCC1SCC(CCCC(=O)COCCOCC(C)=O)C(=O)NCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=O)NCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C66H70N6O16S2/c1-5-38(59(77)67-27-55(75)87-65(6-2)47-25-51-57-42(23-39-13-8-10-17-49(39)69-57)29-71(51)61(79)45(47)33-85-63(65)81)35-89-53-19-20-54(53)90-36-41(15-12-16-44(74)32-84-22-21-83-31-37(4)73)60(78)68-28-56(76)88-66(7-3)48-26-52-58-43(24-40-14-9-11-18-50(40)70-58)30-72(52)62(80)46(48)34-86-64(66)82/h8-11,13-14,17-18,23-26,38,41,53-54H,5-7,12,15-16,19-22,27-36H2,1-4H3,(H,67,77)(H,68,78)/t38?,41?,53?,54?,65-,66-/m0/s1
• InChIKey: ZAPMCZIVMRLQPA-ZJFIEPQFSA-N
• XLogP: 6.51
• TPSA: 285.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.45
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]acetate (CID 162067183) 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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]acetate is CCC(CSC1CCC1SCC(CCCC(=O)COCCOCC(C)=O)C(=O)NCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(=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-[[2-[2-[[2-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]acetate?

The InChIKey is ZAPMCZIVMRLQPA-ZJFIEPQFSA-N. The full InChI is InChI=1S/C66H70N6O16S2/c1-5-38(59(77)67-27-55(75)87-65(6-2)47-25-51-57-42(23-39-13-8-10-17-49(39)69-57)29-71(51)61(79)45(47)33-85-63(65)81)35-89-53-19-20-54(53)90-36-41(15-12-16-44(74)32-84-22-21-83-31-37(4)73)60(78)68-28-56(76)88-66(7-3)48-26-52-58-43(24-40-14-9-11-18-50(40)70-58)30-72(52)62(80)46(48)34-86-64(66)82/h8-11,13-14,17-18,23-26,38,41,53-54H,5-7,12,15-16,19-22,27-36H2,1-4H3,(H,67,77)(H,68,78)/t38?,41?,53?,54?,65-,66-/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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]acetate has a molecular weight of 1267.45 g/mol, XLogP of 6.51, 28 rotatable bonds, 2 hydrogen bond donors, and 22 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-[[(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]oxy]-2-oxoethyl]carbamoyl]-6-oxo-7-[2-(2-oxopropoxy)ethoxy]heptyl]sulfanylcyclobutyl]sulfanylmethyl]butanoylamino]acetate is sourced from PubChem (CID 162067183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).