N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide

C55H67N23O11 — CID 59008887

About N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide

N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide (PubChem CID 59008887) has the molecular formula C55H67N23O11 and a molecular weight of 1226.29 g/mol. Its IUPAC name is N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
• PubChem CID: 59008887
• Molecular Formula: C55H67N23O11
• Molecular Weight: 1226.29 g/mol
• Exact Mass: 1225.54
• IUPAC Name: N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C(N)CCNC(=O)c5cc(NC(=O)c6c(O)c(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)NCCCN
• InChI: InChI=1S/C55H67N23O11/c1-71-17-16-59-44(71)53(87)70-40-28-78(8)46(68-40)55(89)66-34-26-76(6)42(43(34)80)52(86)64-31-19-36(73(3)24-31)48(82)60-14-10-33(57)47(81)69-39-27-77(7)45(67-39)54(88)65-32-21-38(75(5)25-32)51(85)63-30-20-37(74(4)23-30)50(84)62-29-18-35(72(2)22-29)49(83)61-15-11-41(79)58-13-9-12-56/h16-28,33,80H,9-15,56-57H2,1-8H3,(H,58,79)(H,60,82)(H,61,83)(H,62,84)(H,63,85)(H,64,86)(H,65,88)(H,66,89)(H,69,81)(H,70,87)
• InChIKey: PKWJSLBIJIENSI-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 441.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.29
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide (CID 59008887) is N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide.

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

The canonical SMILES for N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C(N)CCNC(=O)c5cc(NC(=O)c6c(O)c(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)NCCCN.

What is the InChIKey of N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?

The InChIKey is PKWJSLBIJIENSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67N23O11/c1-71-17-16-59-44(71)53(87)70-40-28-78(8)46(68-40)55(89)66-34-26-76(6)42(43(34)80)52(86)64-31-19-36(73(3)24-31)48(82)60-14-10-33(57)47(81)69-39-27-77(7)45(67-39)54(88)65-32-21-38(75(5)25-32)51(85)63-30-20-37(74(4)23-30)50(84)62-29-18-35(72(2)22-29)49(83)61-15-11-41(79)58-13-9-12-56/h16-28,33,80H,9-15,56-57H2,1-8H3,(H,58,79)(H,60,82)(H,61,83)(H,62,84)(H,63,85)(H,64,86)(H,65,88)(H,66,89)(H,69,81)(H,70,87).

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

N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide has a molecular weight of 1226.29 g/mol, XLogP of 0.47, 25 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide is sourced from PubChem (CID 59008887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).