[(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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

C50H49FN8O10 — CID 177345716

About [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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

[(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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 177345716) has the molecular formula C50H49FN8O10 and a molecular weight of 940.99 g/mol. Its IUPAC name is [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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: [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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: 177345716
• Molecular Formula: C50H49FN8O10
• Molecular Weight: 940.99 g/mol
• Exact Mass: 940.36
• IUPAC Name: [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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)O[C@@H](C)C(=O)N1C[C@H]2CC[C@@H](C1)N2Cc1ccc(-n2c(-c4cc(C)c(O)cc4O)n[nH]c2=O)cc1)CC3
• InChI: InChI=1S/C50H49FN8O10/c1-5-50(67)34-15-38-43-32(21-58(38)46(63)33(34)22-68-47(50)64)42-36(13-12-30-24(3)35(51)16-37(52-43)41(30)42)53-49(66)69-25(4)45(62)56-19-28-10-11-29(20-56)57(28)18-26-6-8-27(9-7-26)59-44(54-55-48(59)65)31-14-23(2)39(60)17-40(31)61/h6-9,14-17,25,28-29,36,60-61,67H,5,10-13,18-22H2,1-4H3,(H,53,66)(H,55,65)/t25-,28-,29+,36-,50-/m0/s1
• InChIKey: JTFYCSKVZLKNPE-PHONUKSSSA-N
• XLogP: 4.77
• TPSA: 234.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.99
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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 [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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 177345716) is [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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 [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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 [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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)O[C@@H](C)C(=O)N1C[C@H]2CC[C@@H](C1)N2Cc1ccc(-n2c(-c4cc(C)c(O)cc4O)n[nH]c2=O)cc1)CC3.

What is the InChIKey of [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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 JTFYCSKVZLKNPE-PHONUKSSSA-N. The full InChI is InChI=1S/C50H49FN8O10/c1-5-50(67)34-15-38-43-32(21-58(38)46(63)33(34)22-68-47(50)64)42-36(13-12-30-24(3)35(51)16-37(52-43)41(30)42)53-49(66)69-25(4)45(62)56-19-28-10-11-29(20-56)57(28)18-26-6-8-27(9-7-26)59-44(54-55-48(59)65)31-14-23(2)39(60)17-40(31)61/h6-9,14-17,25,28-29,36,60-61,67H,5,10-13,18-22H2,1-4H3,(H,53,66)(H,55,65)/t25-,28-,29+,36-,50-/m0/s1.

What are the key properties of [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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?

[(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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 940.99 g/mol, XLogP of 4.77, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1S,5R)-8-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl] 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 177345716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).