propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate

C59H72FN14O8+ — CID 178154251

About propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate

propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate (PubChem CID 178154251) has the molecular formula C59H72FN14O8+ and a molecular weight of 1124.31 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate
• PubChem CID: 178154251
• Molecular Formula: C59H72FN14O8+
• Molecular Weight: 1124.31 g/mol
• Exact Mass: 1123.56
• IUPAC Name: propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate
• SMILES: CC(C)OC(=O)CNC(=O)CNC(=O)Cn1nc2c3c(cccc31)-c1cc3c(cnn3[N+]3(C(=O)CCC(=O)NCCCCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)CCC2CC3)cc1F
• InChI: InChI=1S/C59H71FN14O8/c1-37(2)82-54(80)35-64-50(76)34-63-51(77)36-72-46-11-9-10-43-44-31-47-41(30-45(44)60)32-66-73(47)74(28-21-40(22-29-74)56(69-72)55(43)46)53(79)18-17-49(75)62-23-6-3-5-12-52(78)71-26-19-39(20-27-71)38-13-15-42(16-14-38)67-59-57(58(61)81)65-33-48(68-59)70-24-7-4-8-25-70/h9-11,13-16,30-33,37,39-40H,3-8,12,17-29,34-36H2,1-2H3,(H5-,61,62,63,64,67,68,75,76,77,81)/p+1
• InChIKey: MLXCYANXJICOJD-UHFFFAOYSA-O
• XLogP: 5.72
• TPSA: 270.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.31
LogP ≤ 5	5.72
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 propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate?

The IUPAC name of propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate (CID 178154251) is propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate.

What is the SMILES notation for propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate?

The canonical SMILES for propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate is CC(C)OC(=O)CNC(=O)CNC(=O)Cn1nc2c3c(cccc31)-c1cc3c(cnn3[N+]3(C(=O)CCC(=O)NCCCCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)CCC2CC3)cc1F.

What is the InChIKey of propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate?

The InChIKey is MLXCYANXJICOJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H71FN14O8/c1-37(2)82-54(80)35-64-50(76)34-63-51(77)36-72-46-11-9-10-43-44-31-47-41(30-45(44)60)32-66-73(47)74(28-21-40(22-29-74)56(69-72)55(43)46)53(79)18-17-49(75)62-23-6-3-5-12-52(78)71-26-19-39(20-27-71)38-13-15-42(16-14-38)67-59-57(58(61)81)65-33-48(68-59)70-24-7-4-8-25-70/h9-11,13-16,30-33,37,39-40H,3-8,12,17-29,34-36H2,1-2H3,(H5-,61,62,63,64,67,68,75,76,77,81)/p+1.

What are the key properties of propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate?

propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate has a molecular weight of 1124.31 g/mol, XLogP of 5.72, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-[[2-[2-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]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]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).