[(2S)-1-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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

C51H51FN6O10 — CID 177345805

About [(2S)-1-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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 177345805) has the molecular formula C51H51FN6O10 and a molecular weight of 927.00 g/mol. Its IUPAC name is [(2S)-1-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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: 177345805
• Molecular Formula: C51H51FN6O10
• Molecular Weight: 927.00 g/mol
• Exact Mass: 926.37
• IUPAC Name: [(2S)-1-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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)N1CC2C1CN2Cc1ccc2c(c1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C2)CC3
• InChI: InChI=1S/C51H51FN6O10/c1-6-51(66)34-13-38-45-32(19-57(38)48(63)33(34)22-67-49(51)64)44-36(10-9-29-24(4)35(52)14-37(53-45)43(29)44)54-50(65)68-25(5)46(61)58-21-39-40(58)20-55(39)16-26-7-8-27-17-56(18-28(27)11-26)47(62)31-12-30(23(2)3)41(59)15-42(31)60/h7-8,11-15,23,25,36,39-40,59-60,66H,6,9-10,16-22H2,1-5H3,(H,54,65)/t25-,36-,39?,40?,51-/m0/s1
• InChIKey: HJGZRUQYYGQIJN-NLLQBDCZSA-N
• XLogP: 5.41
• TPSA: 204.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.00
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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 177345805) is [(2S)-1-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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)N1CC2C1CN2Cc1ccc2c(c1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C2)CC3.

What is the InChIKey of [(2S)-1-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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 HJGZRUQYYGQIJN-NLLQBDCZSA-N. The full InChI is InChI=1S/C51H51FN6O10/c1-6-51(66)34-13-38-45-32(19-57(38)48(63)33(34)22-67-49(51)64)44-36(10-9-29-24(4)35(52)14-37(53-45)43(29)44)54-50(65)68-25(5)46(61)58-21-39-40(58)20-55(39)16-26-7-8-27-17-56(18-28(27)11-26)47(62)31-12-30(23(2)3)41(59)15-42(31)60/h7-8,11-15,23,25,36,39-40,59-60,66H,6,9-10,16-22H2,1-5H3,(H,54,65)/t25-,36-,39?,40?,51-/m0/s1.

What are the key properties of [(2S)-1-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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 927.00 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[5-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-2,5-diazabicyclo[2.2.0]hexan-2-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 177345805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).