[2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate

C50H51FN8O9 — CID 177345659

About [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate

[2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate (PubChem CID 177345659) has the molecular formula C50H51FN8O9 and a molecular weight of 927.00 g/mol. Its IUPAC name is [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate.

Molecular Properties

• Compound Name: [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate
• PubChem CID: 177345659
• Molecular Formula: C50H51FN8O9
• Molecular Weight: 927.00 g/mol
• Exact Mass: 926.38
• IUPAC Name: [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate
• SMILES: CCC(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)OCC(=O)N1CCC2CN(Cc4ccc(-n5c(-c6cc(C)c(O)cc6O)n[nH]c5=O)cc4)CC21)CC3
• InChI: InChI=1S/C50H51FN8O9/c1-5-28(22-60)32-15-39-46-34(20-58(39)48(64)35(32)23-67-4)45-37(11-10-31-26(3)36(51)16-38(52-46)44(31)45)53-50(66)68-24-43(63)57-13-12-29-19-56(21-40(29)57)18-27-6-8-30(9-7-27)59-47(54-55-49(59)65)33-14-25(2)41(61)17-42(33)62/h6-9,14-17,22,28-29,37,40,61-62H,5,10-13,18-21,23-24H2,1-4H3,(H,53,66)(H,55,65)
• InChIKey: JUTGPYUMKSTKFB-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 214.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.00
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate?

The IUPAC name of [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate (CID 177345659) is [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate.

What is the SMILES notation for [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate?

The canonical SMILES for [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate is CCC(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1C(NC(=O)OCC(=O)N1CCC2CN(Cc4ccc(-n5c(-c6cc(C)c(O)cc6O)n[nH]c5=O)cc4)CC21)CC3.

What is the InChIKey of [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate?

The InChIKey is JUTGPYUMKSTKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51FN8O9/c1-5-28(22-60)32-15-39-46-34(20-58(39)48(64)35(32)23-67-4)45-37(11-10-31-26(3)36(51)16-38(52-46)44(31)45)53-50(66)68-24-43(63)57-13-12-29-19-56(21-40(29)57)18-27-6-8-30(9-7-27)59-47(54-55-49(59)65)33-14-25(2)41(61)17-42(33)62/h6-9,14-17,22,28-29,37,40,61-62H,5,10-13,18-21,23-24H2,1-4H3,(H,53,66)(H,55,65).

What are the key properties of [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate?

[2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate has a molecular weight of 927.00 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[[4-[3-(2,4-dihydroxy-5-methylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl] N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]carbamate is sourced from PubChem (CID 177345659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).