4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C86H109N35O17 — CID 127050619

About 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 127050619) has the molecular formula C86H109N35O17 and a molecular weight of 1905.05 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 127050619
• Molecular Formula: C86H109N35O17
• Molecular Weight: 1905.05 g/mol
• Exact Mass: 1903.87
• IUPAC Name: 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCC(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cn(C)c(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)Nc9cn(C)c(C(=O)Nc%10cc(C(=O)Nc%11cc(C(=O)NCCC(=O)NCCCN(C)CCCN)n(C)c%11)n(C)c%10)n9)n(C)c8)n(C)c7)n6)n(C)c5)n(C)c4)n3)n2)n1
• InChI: InChI=1S/C86H109N35O17/c1-48(122)94-61-43-118(10)75(104-61)86(138)109-65-47-117(9)71(108-65)82(134)93-27-19-67(124)89-25-20-69(126)102-63-45-120(12)73(106-63)84(136)99-53-35-58(114(6)41-53)79(131)95-49-31-55(111(3)37-49)76(128)90-23-14-17-68(125)101-62-44-119(11)72(105-62)83(135)98-52-34-59(115(7)40-52)81(133)97-51-33-57(113(5)39-51)78(130)92-28-21-70(127)103-64-46-121(13)74(107-64)85(137)100-54-36-60(116(8)42-54)80(132)96-50-32-56(112(4)38-50)77(129)91-26-18-66(123)88-24-16-30-110(2)29-15-22-87/h31-47H,14-30,87H2,1-13H3,(H,88,123)(H,89,124)(H,90,128)(H,91,129)(H,92,130)(H,93,134)(H,94,122)(H,95,131)(H,96,132)(H,97,133)(H,98,135)(H,99,136)(H,100,137)(H,101,125)(H,102,126)(H,103,127)(H,109,138)
• InChIKey: PTYPWRWEFUCARE-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 642.64 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 45
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1905.05
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 127050619) is 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCC(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cn(C)c(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)Nc9cn(C)c(C(=O)Nc%10cc(C(=O)Nc%11cc(C(=O)NCCC(=O)NCCCN(C)CCCN)n(C)c%11)n(C)c%10)n9)n(C)c8)n(C)c7)n6)n(C)c5)n(C)c4)n3)n2)n1.

What is the InChIKey of 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is PTYPWRWEFUCARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H109N35O17/c1-48(122)94-61-43-118(10)75(104-61)86(138)109-65-47-117(9)71(108-65)82(134)93-27-19-67(124)89-25-20-69(126)102-63-45-120(12)73(106-63)84(136)99-53-35-58(114(6)41-53)79(131)95-49-31-55(111(3)37-49)76(128)90-23-14-17-68(125)101-62-44-119(11)72(105-62)83(135)98-52-34-59(115(7)40-52)81(133)97-51-33-57(113(5)39-51)78(130)92-28-21-70(127)103-64-46-121(13)74(107-64)85(137)100-54-36-60(116(8)42-54)80(132)96-50-32-56(112(4)38-50)77(129)91-26-18-66(123)88-24-16-30-110(2)29-15-22-87/h31-47H,14-30,87H2,1-13H3,(H,88,123)(H,89,124)(H,90,128)(H,91,129)(H,92,130)(H,93,134)(H,94,122)(H,95,131)(H,96,132)(H,97,133)(H,98,135)(H,99,136)(H,100,137)(H,101,125)(H,102,126)(H,103,127)(H,109,138).

What are the key properties of 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1905.05 g/mol, XLogP of 1.19, 45 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[2-[[3-[[3-[[2-[[5-[[5-[[4-[[2-[[5-[[5-[[3-[[2-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 127050619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).