(10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C53H57N9O11S — CID 136948561

About (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

(10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 136948561) has the molecular formula C53H57N9O11S and a molecular weight of 1028.16 g/mol. Its IUPAC name is (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
• PubChem CID: 136948561
• Molecular Formula: C53H57N9O11S
• Molecular Weight: 1028.16 g/mol
• Exact Mass: 1027.39
• IUPAC Name: (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCN(S(=O)(=O)N5CCC(CCn6ccc7cc(-n8c(-c9cc(C(C)C)c(O)cc9O)n[nH]c8=O)ccc76)CC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
• InChI: InChI=1S/C53H57N9O11S/c1-5-35-37-24-34(8-9-42(37)54-47-39(35)28-61-44(47)26-41-40(49(61)65)29-72-50(66)53(41,69)6-2)73-52(68)58-19-21-60(22-20-58)74(70,71)59-17-12-31(13-18-59)11-15-57-16-14-32-23-33(7-10-43(32)57)62-48(55-56-51(62)67)38-25-36(30(3)4)45(63)27-46(38)64/h7-10,14,16,23-27,30-31,63-64,69H,5-6,11-13,15,17-22,28-29H2,1-4H3,(H,56,67)
• InChIKey: JRBRJFZLQLBYLA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 247.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.16
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?

The IUPAC name of (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 136948561) is (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

What is the SMILES notation for (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?

The canonical SMILES for (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCN(S(=O)(=O)N5CCC(CCn6ccc7cc(-n8c(-c9cc(C(C)C)c(O)cc9O)n[nH]c8=O)ccc76)CC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC.

What is the InChIKey of (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?

The InChIKey is JRBRJFZLQLBYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57N9O11S/c1-5-35-37-24-34(8-9-42(37)54-47-39(35)28-61-44(47)26-41-40(49(61)65)29-72-50(66)53(41,69)6-2)73-52(68)58-19-21-60(22-20-58)74(70,71)59-17-12-31(13-18-59)11-15-57-16-14-32-23-33(7-10-43(32)57)62-48(55-56-51(62)67)38-25-36(30(3)4)45(63)27-46(38)64/h7-10,14,16,23-27,30-31,63-64,69H,5-6,11-13,15,17-22,28-29H2,1-4H3,(H,56,67).

What are the key properties of (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?

(10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 1028.16 g/mol, XLogP of 5.84, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (10,19-diethyl-19-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-7-yl) 4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 136948561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).