4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid

C55H60N8O11 — CID 137026444

About 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid

4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid (PubChem CID 137026444) has the molecular formula C55H60N8O11 and a molecular weight of 1009.13 g/mol. Its IUPAC name is 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid
• PubChem CID: 137026444
• Molecular Formula: C55H60N8O11
• Molecular Weight: 1009.13 g/mol
• Exact Mass: 1008.44
• IUPAC Name: 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)C3(CC)CCN(C(=O)O)C(C)(c4ccc5nc6c(c(CC)c5c4)Cn4c-6cc5c(c4=O)COC(=O)[C@H]5O)C3)CC2)cc1
• InChI: InChI=1S/C55H60N8O11/c1-7-34-36-22-30(10-15-41(36)57-45-39(34)26-61-42(45)24-37-40(50(61)68)27-73-51(69)46(37)66)54(6)28-55(8-2,18-21-62(54)53(71)72)52(70)60-19-16-33(17-20-60)74-32-13-11-31(12-14-32)63-47(58-59-48(63)49(67)56-9-3)38-23-35(29(4)5)43(64)25-44(38)65/h10-15,22-25,29,33,46,64-66H,7-9,16-21,26-28H2,1-6H3,(H,56,67)(H,71,72)/t46-,54?,55?/m0/s1
• InChIKey: XCKMLSYRZVCEFY-FLOGPUBSSA-N
• XLogP: 7.07
• TPSA: 251.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.13
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid (CID 137026444) is 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)C3(CC)CCN(C(=O)O)C(C)(c4ccc5nc6c(c(CC)c5c4)Cn4c-6cc5c(c4=O)COC(=O)[C@H]5O)C3)CC2)cc1.

What is the InChIKey of 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid?

The InChIKey is XCKMLSYRZVCEFY-FLOGPUBSSA-N. The full InChI is InChI=1S/C55H60N8O11/c1-7-34-36-22-30(10-15-41(36)57-45-39(34)26-61-42(45)24-37-40(50(61)68)27-73-51(69)46(37)66)54(6)28-55(8-2,18-21-62(54)53(71)72)52(70)60-19-16-33(17-20-60)74-32-13-11-31(12-14-32)63-47(58-59-48(63)49(67)56-9-3)38-23-35(29(4)5)43(64)25-44(38)65/h10-15,22-25,29,33,46,64-66H,7-9,16-21,26-28H2,1-6H3,(H,56,67)(H,71,72)/t46-,54?,55?/m0/s1.

What are the key properties of 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid?

4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 1009.13 g/mol, XLogP of 7.07, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]-4-ethyl-2-[(19S)-10-ethyl-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]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 137026444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).