[7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate

C52H55FN6O9 — CID 177345869

About [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate

[7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate (PubChem CID 177345869) has the molecular formula C52H55FN6O9 and a molecular weight of 927.04 g/mol. Its IUPAC name is [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate.

Molecular Properties

• Compound Name: [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate
• PubChem CID: 177345869
• Molecular Formula: C52H55FN6O9
• Molecular Weight: 927.04 g/mol
• Exact Mass: 926.40
• IUPAC Name: [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate
• SMILES: CCC(C)c1cc2n(c(=O)c1COC=O)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)OCC(=O)N1C2CC1CN(Cc1ccc4c(c1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C4)C2)CC3
• InChI: InChI=1S/C52H55FN6O9/c1-6-27(4)36-14-43-49-38(22-58(43)51(65)39(36)23-67-25-60)48-41(10-9-34-28(5)40(53)15-42(54-49)47(34)48)55-52(66)68-24-46(63)59-32-12-33(59)21-56(20-32)17-29-7-8-30-18-57(19-31(30)11-29)50(64)37-13-35(26(2)3)44(61)16-45(37)62/h7-8,11,13-16,25-27,32-33,41,61-62H,6,9-10,12,17-24H2,1-5H3,(H,55,66)
• InChIKey: ONYLMWMTMDFNSV-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 183.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.04
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate?

The IUPAC name of [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate (CID 177345869) is [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate.

What is the SMILES notation for [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate?

The canonical SMILES for [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate is CCC(C)c1cc2n(c(=O)c1COC=O)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)OCC(=O)N1C2CC1CN(Cc1ccc4c(c1)CN(C(=O)c1cc(C(C)C)c(O)cc1O)C4)C2)CC3.

What is the InChIKey of [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate?

The InChIKey is ONYLMWMTMDFNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55FN6O9/c1-6-27(4)36-14-43-49-38(22-58(43)51(65)39(36)23-67-25-60)48-41(10-9-34-28(5)40(53)15-42(54-49)47(34)48)55-52(66)68-24-46(63)59-32-12-33(59)21-56(20-32)17-29-7-8-30-18-57(19-31(30)11-29)50(64)37-13-35(26(2)3)44(61)16-45(37)62/h7-8,11,13-16,25-27,32-33,41,61-62H,6,9-10,12,17-24H2,1-5H3,(H,55,66).

What are the key properties of [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate?

[7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate has a molecular weight of 927.04 g/mol, XLogP of 6.95, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [7-butan-2-yl-19-[[2-[3-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethoxy]carbonylamino]-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate is sourced from PubChem (CID 177345869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).