(10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C52H54N8O11 — CID 144807611

About (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

(10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 144807611) has the molecular formula C52H54N8O11 and a molecular weight of 967.05 g/mol. Its IUPAC name is (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 144807611
• Molecular Formula: C52H54N8O11
• Molecular Weight: 967.05 g/mol
• Exact Mass: 966.39
• IUPAC Name: (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)C3CCCN3C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4OC)CC2)cc1
• InChI: InChI=1S/C52H54N8O11/c1-6-32-34-21-31(14-15-39(34)54-44-37(32)25-59-41(44)23-35-38(49(59)64)26-69-51(66)45(35)68-5)71-52(67)58-18-8-9-40(58)50(65)57-19-16-30(17-20-57)70-29-12-10-28(11-13-29)60-46(55-56-47(60)48(63)53-7-2)36-22-33(27(3)4)42(61)24-43(36)62/h10-15,21-24,27,30,40,45,61-62H,6-9,16-20,25-26H2,1-5H3,(H,53,63)
• InChIKey: HLBCIFJDJJQTAZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 229.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.05
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 144807611) is (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)C3CCCN3C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4OC)CC2)cc1.

What is the InChIKey of (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is HLBCIFJDJJQTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N8O11/c1-6-32-34-21-31(14-15-39(34)54-44-37(32)25-59-41(44)23-35-38(49(59)64)26-69-51(66)45(35)68-5)71-52(67)58-18-8-9-40(58)50(65)57-19-16-30(17-20-57)70-29-12-10-28(11-13-29)60-46(55-56-47(60)48(63)53-7-2)36-22-33(27(3)4)42(61)24-43(36)62/h10-15,21-24,27,30,40,45,61-62H,6-9,16-20,25-26H2,1-5H3,(H,53,63).

What are the key properties of (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

(10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 967.05 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (10-ethyl-19-methoxy-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-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144807611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).