[2-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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

C51H49FN8O11 — CID 177345896

About [2-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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 177345896) has the molecular formula C51H49FN8O11 and a molecular weight of 969.00 g/mol. Its IUPAC name is [2-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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: 177345896
• Molecular Formula: C51H49FN8O11
• Molecular Weight: 969.00 g/mol
• Exact Mass: 968.35
• IUPAC Name: [2-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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)N1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc1)C2)CC3
• InChI: InChI=1S/C51H49FN8O11/c1-5-51(69)34-15-38-44-32(20-58(38)47(65)33(34)21-70-48(51)66)43-36(13-12-29-24(4)35(52)16-37(53-44)42(29)43)54-50(68)71-22-41(63)59-27-10-11-28(59)19-57(18-27)46(64)25-6-8-26(9-7-25)60-45(55-56-49(60)67)31-14-30(23(2)3)39(61)17-40(31)62/h6-9,14-17,23,27-28,36,61-62,69H,5,10-13,18-22H2,1-4H3,(H,54,68)(H,56,67)/t27-,28+,36-,51-/m0/s1
• InChIKey: NZIHGARTMKLWQR-RGKOMBCUSA-N
• XLogP: 4.83
• TPSA: 251.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.00
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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 177345896) is [2-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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)N1[C@@H]2CC[C@H]1CN(C(=O)c1ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc1)C2)CC3.

What is the InChIKey of [2-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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 NZIHGARTMKLWQR-RGKOMBCUSA-N. The full InChI is InChI=1S/C51H49FN8O11/c1-5-51(69)34-15-38-44-32(20-58(38)47(65)33(34)21-70-48(51)66)43-36(13-12-29-24(4)35(52)16-37(53-44)42(29)43)54-50(68)71-22-41(63)59-27-10-11-28(59)19-57(18-27)46(64)25-6-8-26(9-7-25)60-45(55-56-49(60)67)31-14-30(23(2)3)39(61)17-40(31)62/h6-9,14-17,23,27-28,36,61-62,69H,5,10-13,18-22H2,1-4H3,(H,54,68)(H,56,67)/t27-,28+,36-,51-/m0/s1.

What are the key properties of [2-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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 969.00 g/mol, XLogP of 4.83, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R,5S)-3-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzoyl]-3,8-diazabicyclo[3.2.1]octan-8-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 177345896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).