[2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

C49H47FN8O10 — CID 177345655

About [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

[2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (PubChem CID 177345655) has the molecular formula C49H47FN8O10 and a molecular weight of 926.96 g/mol. Its IUPAC name is [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

Molecular Properties

• Compound Name: [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• PubChem CID: 177345655
• Molecular Formula: C49H47FN8O10
• Molecular Weight: 926.96 g/mol
• Exact Mass: 926.34
• IUPAC Name: [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCC(=O)N1CC2C1CN2Cc1ccc(-n2c(-c4cc(C(C)C)c(O)cc4O)n[nH]c2=O)cc1)CC3
• InChI: InChI=1S/C49H47FN8O10/c1-5-49(66)31-13-35-43-29(17-57(35)45(62)30(31)20-67-46(49)63)42-33(11-10-26-23(4)32(50)14-34(51-43)41(26)42)52-48(65)68-21-40(61)56-19-36-37(56)18-55(36)16-24-6-8-25(9-7-24)58-44(53-54-47(58)64)28-12-27(22(2)3)38(59)15-39(28)60/h6-9,12-15,22,33,36-37,59-60,66H,5,10-11,16-21H2,1-4H3,(H,52,65)(H,54,64)/t33-,36?,37?,49-/m0/s1
• InChIKey: ZCFZGJRVWKUOMF-RZNXBBOKSA-N
• XLogP: 4.41
• TPSA: 234.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.96
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The IUPAC name of [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (CID 177345655) is [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.

What is the SMILES notation for [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The canonical SMILES for [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCC(=O)N1CC2C1CN2Cc1ccc(-n2c(-c4cc(C(C)C)c(O)cc4O)n[nH]c2=O)cc1)CC3.

What is the InChIKey of [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

The InChIKey is ZCFZGJRVWKUOMF-RZNXBBOKSA-N. The full InChI is InChI=1S/C49H47FN8O10/c1-5-49(66)31-13-35-43-29(17-57(35)45(62)30(31)20-67-46(49)63)42-33(11-10-26-23(4)32(50)14-34(51-43)41(26)42)52-48(65)68-21-40(61)56-19-36-37(56)18-55(36)16-24-6-8-25(9-7-24)58-44(53-54-47(58)64)28-12-27(22(2)3)38(59)15-39(28)60/h6-9,12-15,22,33,36-37,59-60,66H,5,10-11,16-21H2,1-4H3,(H,52,65)(H,54,64)/t33-,36?,37?,49-/m0/s1.

What are the key properties of [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?

[2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate has a molecular weight of 926.96 g/mol, XLogP of 4.41, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-oxoethyl] N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is sourced from PubChem (CID 177345655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).