N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide

C56H67N21O10S — CID 101224212

About N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide

N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide (PubChem CID 101224212) has the molecular formula C56H67N21O10S and a molecular weight of 1226.36 g/mol. Its IUPAC name is N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
• PubChem CID: 101224212
• Molecular Formula: C56H67N21O10S
• Molecular Weight: 1226.36 g/mol
• Exact Mass: 1225.51
• IUPAC Name: N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6ccc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)s6)cn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C56H67N21O10S/c1-70(2)20-11-17-57-43(78)15-18-60-50(81)37-22-32(26-72(37)4)61-51(82)38-24-33(27-74(38)6)62-52(83)39-25-35(29-75(39)7)64-55(86)47-66-41(30-76(47)8)65-44(79)12-10-16-59-49(80)36-23-34(28-73(36)5)63-53(84)40-13-14-45(88-40)69-56(87)48-67-42(31-77(48)9)68-54(85)46-58-19-21-71(46)3/h13-14,19,21-31H,10-12,15-18,20H2,1-9H3,(H,57,78)(H,59,80)(H,60,81)(H,61,82)(H,62,83)(H,63,84)(H,64,86)(H,65,79)(H,68,85)(H,69,87)
• InChIKey: ZRAZCLDMNBKENK-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 367.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.36
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?

The IUPAC name of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide (CID 101224212) is N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?

The canonical SMILES for N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide is CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6ccc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)s6)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?

The InChIKey is ZRAZCLDMNBKENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67N21O10S/c1-70(2)20-11-17-57-43(78)15-18-60-50(81)37-22-32(26-72(37)4)61-51(82)38-24-33(27-74(38)6)62-52(83)39-25-35(29-75(39)7)64-55(86)47-66-41(30-76(47)8)65-44(79)12-10-16-59-49(80)36-23-34(28-73(36)5)63-53(84)40-13-14-45(88-40)69-56(87)48-67-42(31-77(48)9)68-54(85)46-58-19-21-71(46)3/h13-14,19,21-31H,10-12,15-18,20H2,1-9H3,(H,57,78)(H,59,80)(H,60,81)(H,61,82)(H,62,83)(H,63,84)(H,64,86)(H,65,79)(H,68,85)(H,69,87).

What are the key properties of N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?

N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide has a molecular weight of 1226.36 g/mol, XLogP of 3.15, 26 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 101224212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).