(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate

C78H106N8O21 — CID 146700047

About (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate (PubChem CID 146700047) has the molecular formula C78H106N8O21 and a molecular weight of 1491.74 g/mol. Its IUPAC name is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate.

Molecular Properties

• Compound Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate
• PubChem CID: 146700047
• Molecular Formula: C78H106N8O21
• Molecular Weight: 1491.74 g/mol
• Exact Mass: 1490.75
• IUPAC Name: (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate
• SMILES: CCCCCC(CC(=O)COCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)C2CCC(CN3C(=O)CC(C)C3=O)CC2)nn1)C(=O)Nc1ccc(CCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ncc(O)cc2c3CC)cc1
• InChI: InChI=1S/C78H106N8O21/c1-5-8-9-11-57(74(93)80-58-20-15-54(16-21-58)17-24-71(92)107-78(7-3)67-45-68-72-65(49-85(68)76(95)66(67)52-106-77(78)96)63(6-2)64-44-61(88)46-79-73(64)81-72)43-62(89)51-105-50-60(87)12-10-26-97-28-30-99-32-34-101-36-38-103-40-41-104-39-37-102-35-33-100-31-29-98-27-25-84-48-59(82-83-84)22-23-69(90)56-18-13-55(14-19-56)47-86-70(91)42-53(4)75(86)94/h15-16,20-21,44-46,48,53,55-57,88H,5-14,17-19,22-43,47,49-52H2,1-4H3,(H,80,93)
• InChIKey: QTCDDWZXNDFUOG-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 352.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 52
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.74
LogP ≤ 5	7.51
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-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate?

The IUPAC name of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate (CID 146700047) is (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate.

What is the SMILES notation for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate?

The canonical SMILES for (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate is CCCCCC(CC(=O)COCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)C2CCC(CN3C(=O)CC(C)C3=O)CC2)nn1)C(=O)Nc1ccc(CCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3c-2nc2ncc(O)cc2c3CC)cc1.

What is the InChIKey of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate?

The InChIKey is QTCDDWZXNDFUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H106N8O21/c1-5-8-9-11-57(74(93)80-58-20-15-54(16-21-58)17-24-71(92)107-78(7-3)67-45-68-72-65(49-85(68)76(95)66(67)52-106-77(78)96)63(6-2)64-44-61(88)46-79-73(64)81-72)43-62(89)51-105-50-60(87)12-10-26-97-28-30-99-32-34-101-36-38-103-40-41-104-39-37-102-35-33-100-31-29-98-27-25-84-48-59(82-83-84)22-23-69(90)56-18-13-55(14-19-56)47-86-70(91)42-53(4)75(86)94/h15-16,20-21,44-46,48,53,55-57,88H,5-14,17-19,22-43,47,49-52H2,1-4H3,(H,80,93).

What are the key properties of (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate?

(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate has a molecular weight of 1491.74 g/mol, XLogP of 7.51, 52 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-3,5,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 3-[4-[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]heptanoylamino]phenyl]propanoate is sourced from PubChem (CID 146700047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).