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-chloro-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]amino]acetyl]amino]acetate

C55H64ClN14O8+ — CID 178154007

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-chloro-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]amino]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-chloro-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]amino]acetyl]amino]acetate (PubChem CID 178154007) has the molecular formula C55H64ClN14O8+ and a molecular weight of 1084.66 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-chloro-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]amino]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-chloro-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]amino]acetyl]amino]acetate
• PubChem CID: 178154007
• Molecular Formula: C55H64ClN14O8+
• Molecular Weight: 1084.66 g/mol
• Exact Mass: 1083.47
• 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-chloro-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]amino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)CNC(=O)Cn1nc2c3c(cccc31)-c1cc3c(cnn3[N+]3(C(=O)CCC(=O)NCCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)CCC2CC3)cc1Cl
• InChI: InChI=1S/C55H63ClN14O8/c1-78-50(76)32-60-46(72)31-59-47(73)33-68-42-8-5-7-39-40-28-43-37(27-41(40)56)29-62-69(43)70(25-18-36(19-26-70)52(65-68)51(39)42)49(75)15-14-45(71)58-20-6-9-48(74)67-23-16-35(17-24-67)34-10-12-38(13-11-34)63-55-53(54(57)77)61-30-44(64-55)66-21-3-2-4-22-66/h5,7-8,10-13,27-30,35-36H,2-4,6,9,14-26,31-33H2,1H3,(H5-,57,58,59,60,63,64,71,72,73,77)/p+1
• InChIKey: NBMNQUPWPKNBPB-UHFFFAOYSA-O
• XLogP: 4.67
• TPSA: 270.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.66
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	5
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-chloro-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]amino]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-chloro-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]amino]acetyl]amino]acetate (CID 178154007) 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-chloro-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]amino]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-chloro-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]amino]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-chloro-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]amino]acetyl]amino]acetate is COC(=O)CNC(=O)CNC(=O)Cn1nc2c3c(cccc31)-c1cc3c(cnn3[N+]3(C(=O)CCC(=O)NCCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)CCC2CC3)cc1Cl.

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-chloro-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]amino]acetyl]amino]acetate?

The InChIKey is NBMNQUPWPKNBPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H63ClN14O8/c1-78-50(76)32-60-46(72)31-59-47(73)33-68-42-8-5-7-39-40-28-43-37(27-41(40)56)29-62-69(43)70(25-18-36(19-26-70)52(65-68)51(39)42)49(75)15-14-45(71)58-20-6-9-48(74)67-23-16-35(17-24-67)34-10-12-38(13-11-34)63-55-53(54(57)77)61-30-44(64-55)66-21-3-2-4-22-66/h5,7-8,10-13,27-30,35-36H,2-4,6,9,14-26,31-33H2,1H3,(H5-,57,58,59,60,63,64,71,72,73,77)/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-chloro-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]amino]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-chloro-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]amino]acetyl]amino]acetate has a molecular weight of 1084.66 g/mol, XLogP of 4.67, 18 rotatable bonds, 5 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-chloro-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]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).