N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen

C78H100N18O14 — CID 158903480

About N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen

N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen (PubChem CID 158903480) has the molecular formula C78H100N18O14 and a molecular weight of 1513.77 g/mol. Its IUPAC name is N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen
• PubChem CID: 158903480
• Molecular Formula: C78H100N18O14
• Molecular Weight: 1513.77 g/mol
• Exact Mass: 1512.77
• IUPAC Name: N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen
• SMILES: CN(C)CCCCC(=O)CCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3nc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nc(NC(=O)CCNC(=O)CCNC(=O)c7ccc(NC(=O)CCCCCCC(=O)COCc8ccccc8)cc7)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.[H][H]
• InChI: InChI=1S/C78H98N18O14.H2/c1-90(2)37-17-16-22-57(97)24-18-25-62(99)59-38-52(43-91(59)3)40-63(100)60-39-53(44-92(60)4)41-64(101)72-86-65(46-94(72)6)84-70(104)27-19-34-80-76(107)61-42-56(45-93(61)5)83-77(108)73-88-67(48-96(73)8)89-78(109)74-87-66(47-95(74)7)85-71(105)33-35-79-68(102)32-36-81-75(106)54-28-30-55(31-29-54)82-69(103)26-15-10-9-14-23-58(98)50-110-49-51-20-12-11-13-21-51;/h11-13,20-21,28-31,38-39,42-48H,9-10,14-19,22-27,32-37,40-41,49-50H2,1-8H3,(H,79,102)(H,80,107)(H,81,106)(H,82,103)(H,83,108)(H,84,104)(H,85,105)(H,89,109);1H
• InChIKey: JFSXLQMIDWRUDN-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 398.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 46
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1513.77
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	8
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-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen?

The IUPAC name of N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen (CID 158903480) is N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen?

The canonical SMILES for N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen is CN(C)CCCCC(=O)CCCC(=O)c1cc(CC(=O)c2cc(CC(=O)c3nc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5nc(NC(=O)c6nc(NC(=O)CCNC(=O)CCNC(=O)c7ccc(NC(=O)CCCCCCC(=O)COCc8ccccc8)cc7)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.[H][H].

What is the InChIKey of N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen?

The InChIKey is JFSXLQMIDWRUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H98N18O14.H2/c1-90(2)37-17-16-22-57(97)24-18-25-62(99)59-38-52(43-91(59)3)40-63(100)60-39-53(44-92(60)4)41-64(101)72-86-65(46-94(72)6)84-70(104)27-19-34-80-76(107)61-42-56(45-93(61)5)83-77(108)73-88-67(48-96(73)8)89-78(109)74-87-66(47-95(74)7)85-71(105)33-35-79-68(102)32-36-81-75(106)54-28-30-55(31-29-54)82-69(103)26-15-10-9-14-23-58(98)50-110-49-51-20-12-11-13-21-51;/h11-13,20-21,28-31,38-39,42-48H,9-10,14-19,22-27,32-37,40-41,49-50H2,1-8H3,(H,79,102)(H,80,107)(H,81,106)(H,82,103)(H,83,108)(H,84,104)(H,85,105)(H,89,109);1H.

What are the key properties of N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen?

N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen has a molecular weight of 1513.77 g/mol, XLogP of 7.64, 46 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[[4-[[2-[2-[5-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[3-[[4-[(8-oxo-9-phenylmethoxynonanoyl)amino]benzoyl]amino]propanoylamino]propanoylamino]imidazole-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158903480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).