(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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate

C77H104F3N7O23 — CID 157448880

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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate

(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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate (PubChem CID 157448880) has the molecular formula C77H104F3N7O23 and a molecular weight of 1552.70 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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate.

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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate
• PubChem CID: 157448880
• Molecular Formula: C77H104F3N7O23
• Molecular Weight: 1552.70 g/mol
• Exact Mass: 1551.71
• 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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)OCC(NC(=O)C(CCCCNC(=O)C(F)(F)F)CC(=O)COCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)C2CCC(CC3C(=O)C=CC3=O)CC2)nn1)C(C)C
• InChI: InChI=1S/C77H104F3N7O23/c1-5-58-59-42-55(88)17-18-64(59)82-70-61(58)45-87-66(70)43-63-62(72(87)95)48-108-74(97)76(63,6-2)110-75(98)109-49-65(50(3)4)83-71(94)53(10-7-8-22-81-73(96)77(78,79)80)41-57(90)47-107-46-56(89)11-9-24-99-26-28-101-30-32-103-34-36-105-38-39-106-37-35-104-33-31-102-29-27-100-25-23-86-44-54(84-85-86)16-19-67(91)52-14-12-51(13-15-52)40-60-68(92)20-21-69(60)93/h17-18,20-21,42-44,50-53,60,65,88H,5-16,19,22-41,45-49H2,1-4H3,(H,81,96)(H,83,94)
• InChIKey: XYPOYOKJUAUYFL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 374.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 53
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1552.70
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate?

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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate (CID 157448880) 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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate.

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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate?

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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)OCC(NC(=O)C(CCCCNC(=O)C(F)(F)F)CC(=O)COCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)C2CCC(CC3C(=O)C=CC3=O)CC2)nn1)C(C)C.

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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate?

The InChIKey is XYPOYOKJUAUYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H104F3N7O23/c1-5-58-59-42-55(88)17-18-64(59)82-70-61(58)45-87-66(70)43-63-62(72(87)95)48-108-74(97)76(63,6-2)110-75(98)109-49-65(50(3)4)83-71(94)53(10-7-8-22-81-73(96)77(78,79)80)41-57(90)47-107-46-56(89)11-9-24-99-26-28-101-30-32-103-34-36-105-38-39-106-37-35-104-33-31-102-29-27-100-25-23-86-44-54(84-85-86)16-19-67(91)52-14-12-51(13-15-52)40-60-68(92)20-21-69(60)93/h17-18,20-21,42-44,50-53,60,65,88H,5-16,19,22-41,45-49H2,1-4H3,(H,81,96)(H,83,94).

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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate?

(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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate has a molecular weight of 1552.70 g/mol, XLogP of 6.89, 53 rotatable bonds, 3 hydrogen bond donors, and 28 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) [2-[[2-[3-[5-[2-[2-[2-[2-[2-[2-[2-[2-[4-[3-[4-[(2,5-dioxocyclopent-3-en-1-yl)methyl]cyclohexyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentoxy]-2-oxopropyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]-3-methylbutyl] carbonate is sourced from PubChem (CID 157448880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).