methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate

C56H66FN14O8+ — CID 178154209

About methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate

methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate (PubChem CID 178154209) has the molecular formula C56H66FN14O8+ and a molecular weight of 1082.23 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate
• PubChem CID: 178154209
• Molecular Formula: C56H66FN14O8+
• Molecular Weight: 1082.23 g/mol
• Exact Mass: 1081.52
• IUPAC Name: methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)CN(C)C(=O)Cn1nc2c3c(cccc31)-c1cc3c(cnn3[N+]3(C(=O)CCC(=O)NCCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)CCC2CC3)cc1F
• InChI: InChI=1S/C56H65FN14O8/c1-66(33-47(73)60-32-51(77)79-2)49(75)34-69-43-9-6-8-40-41-29-44-38(28-42(41)57)30-62-70(44)71(26-19-37(20-27-71)53(65-69)52(40)43)50(76)16-15-46(72)59-21-7-10-48(74)68-24-17-36(18-25-68)35-11-13-39(14-12-35)63-56-54(55(58)78)61-31-45(64-56)67-22-4-3-5-23-67/h6,8-9,11-14,28-31,36-37H,3-5,7,10,15-27,32-34H2,1-2H3,(H4-,58,59,60,63,64,72,73,78)/p+1
• InChIKey: HFMZQSKEFNODES-UHFFFAOYSA-O
• XLogP: 4.50
• TPSA: 261.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.23
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate (CID 178154209) is methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate is COC(=O)CNC(=O)CN(C)C(=O)Cn1nc2c3c(cccc31)-c1cc3c(cnn3[N+]3(C(=O)CCC(=O)NCCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)CCC2CC3)cc1F.

What is the InChIKey of methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate?

The InChIKey is HFMZQSKEFNODES-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H65FN14O8/c1-66(33-47(73)60-32-51(77)79-2)49(75)34-69-43-9-6-8-40-41-29-44-38(28-42(41)57)30-62-70(44)71(26-19-37(20-27-71)53(65-69)52(40)43)50(76)16-15-46(72)59-21-7-10-48(74)68-24-17-36(18-25-68)35-11-13-39(14-12-35)63-56-54(55(58)78)61-31-45(64-56)67-22-4-3-5-23-67/h6,8-9,11-14,28-31,36-37H,3-5,7,10,15-27,32-34H2,1-2H3,(H4-,58,59,60,63,64,72,73,78)/p+1.

What are the key properties of methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate has a molecular weight of 1082.23 g/mol, XLogP of 4.50, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[2-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-4-oxobutyl]amino]-4-oxobutanoyl]-15-fluoro-1,7,8,19-tetraza-2-azoniahexacyclo[12.5.2.22,5.16,9.017,20.013,22]tetracosa-6,9,11,13(22),14,16,18,20-octaen-8-yl]acetyl]-methylamino]acetyl]amino]acetate is sourced from PubChem (CID 178154209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).