(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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate

C55H63N9O12S — CID 137069132

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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate

(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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 137069132) has the molecular formula C55H63N9O12S and a molecular weight of 1074.23 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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate.

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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate
• PubChem CID: 137069132
• Molecular Formula: C55H63N9O12S
• Molecular Weight: 1074.23 g/mol
• Exact Mass: 1073.43
• 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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1C1C=CC(S(=O)(=O)N2CCC(C(=O)N3CCC(N(C)C(=O)Oc4ccc5nc6c(c(CC)c5c4)Cn4c-6cc5c(c4=O)COC(=O)C5(O)CC)CC3)CC2)=CC1
• InChI: InChI=1S/C55H63N9O12S/c1-7-36-38-24-34(12-15-43(38)57-47-40(36)28-63-44(47)26-42-41(52(63)69)29-75-53(70)55(42,72)8-2)76-54(71)60(6)32-18-20-61(21-19-32)51(68)31-16-22-62(23-17-31)77(73,74)35-13-10-33(11-14-35)64-48(58-59-49(64)50(67)56-9-3)39-25-37(30(4)5)45(65)27-46(39)66/h10,12-15,24-27,30-33,65-66,72H,7-9,11,16-23,28-29H2,1-6H3,(H,56,67)
• InChIKey: JMFDMBFDTQZVAX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 268.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.23
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate?

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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate (CID 137069132) 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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate.

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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate?

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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1C1C=CC(S(=O)(=O)N2CCC(C(=O)N3CCC(N(C)C(=O)Oc4ccc5nc6c(c(CC)c5c4)Cn4c-6cc5c(c4=O)COC(=O)C5(O)CC)CC3)CC2)=CC1.

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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate?

The InChIKey is JMFDMBFDTQZVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63N9O12S/c1-7-36-38-24-34(12-15-43(38)57-47-40(36)28-63-44(47)26-42-41(52(63)69)29-75-53(70)55(42,72)8-2)76-54(71)60(6)32-18-20-61(21-19-32)51(68)31-16-22-62(23-17-31)77(73,74)35-13-10-33(11-14-35)64-48(58-59-49(64)50(67)56-9-3)39-25-37(30(4)5)45(65)27-46(39)66/h10,12-15,24-27,30-33,65-66,72H,7-9,11,16-23,28-29H2,1-6H3,(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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate?

(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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 1074.23 g/mol, XLogP of 5.73, 12 rotatable bonds, 4 hydrogen bond donors, and 17 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) N-[1-[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]cyclohexa-1,5-dien-1-yl]sulfonylpiperidine-4-carbonyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 137069132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).