(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione

C80H111N7O22 — CID 161256973

About (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione (PubChem CID 161256973) has the molecular formula C80H111N7O22 and a molecular weight of 1522.79 g/mol. Its IUPAC name is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 161256973
• Molecular Formula: C80H111N7O22
• Molecular Weight: 1522.79 g/mol
• Exact Mass: 1521.78
• IUPAC Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione
• SMILES: CC(=O)COCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)C2CCC(CN3C(=O)CC(C)C3=O)CC2)nn1.CCCCCC(CC)C(=O)Nc1ccc(COC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(O)cc2c3CC)cc1
• InChI: InChI=1S/C41H68N4O14.C39H43N3O8/c1-33-28-40(49)45(41(33)50)29-35-5-7-36(8-6-35)39(48)10-9-37-30-44(43-42-37)11-13-52-15-17-54-19-21-56-23-25-58-27-26-57-24-22-55-20-18-53-16-14-51-12-3-4-38(47)32-59-31-34(2)46;1-5-9-10-11-24(6-2)35(44)40-25-14-12-23(13-15-25)21-49-38(47)50-39(8-4)31-19-33-34-29(20-42(33)36(45)30(31)22-48-37(39)46)27(7-3)28-18-26(43)16-17-32(28)41-34/h30,33,35-36H,3-29,31-32H2,1-2H3;12-19,24,43H,5-11,20-22H2,1-4H3,(H,40,44)
• InChIKey: VCAZHKAIXZYJAJ-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 348.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 50
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.79
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione (CID 161256973) is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione is CC(=O)COCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)C2CCC(CN3C(=O)CC(C)C3=O)CC2)nn1.CCCCCC(CC)C(=O)Nc1ccc(COC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ccc(O)cc2c3CC)cc1.

What is the InChIKey of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione?

The InChIKey is VCAZHKAIXZYJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N4O14.C39H43N3O8/c1-33-28-40(49)45(41(33)50)29-35-5-7-36(8-6-35)39(48)10-9-37-30-44(43-42-37)11-13-52-15-17-54-19-21-56-23-25-58-27-26-57-24-22-55-20-18-53-16-14-51-12-3-4-38(47)32-59-31-34(2)46;1-5-9-10-11-24(6-2)35(44)40-25-14-12-23(13-15-25)21-49-38(47)50-39(8-4)31-19-33-34-29(20-42(33)36(45)30(31)22-48-37(39)46)27(7-3)28-18-26(43)16-17-32(28)41-34/h30,33,35-36H,3-29,31-32H2,1-2H3;12-19,24,43H,5-11,20-22H2,1-4H3,(H,40,44).

What are the key properties of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione?

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 1522.79 g/mol, XLogP of 9.32, 50 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) [4-(2-ethylheptanoylamino)phenyl]methyl carbonate;3-methyl-1-[[4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-5-(2-oxopropoxy)pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]cyclohexyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 161256973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).