tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate

C70H87N23O13 — CID 176895881

About tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate (PubChem CID 176895881) has the molecular formula C70H87N23O13 and a molecular weight of 1458.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate
• PubChem CID: 176895881
• Molecular Formula: C70H87N23O13
• Molecular Weight: 1458.61 g/mol
• Exact Mass: 1457.69
• IUPAC Name: tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate
• SMILES: Cn1cc(NC(=O)c2nc(NC(=O)CCC(=O)Nc3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1NC(=O)CCCC(=O)Nc1cn(C)c(NC(=O)CCC(=O)Nc2cc(C(=O)Nc3cn(C)c(NC(=O)CCC(=O)N4CCC(C#CC#CC5CCN(C(=O)OC(C)(C)C)CC5)CC4)n3)n(C)c2)n1
• InChI: InChI=1S/C70H87N23O13/c1-70(2,3)106-69(105)93-31-26-44(27-32-93)15-12-11-14-43-24-29-92(30-25-43)61(101)23-22-60(100)84-68-80-51(42-91(68)10)78-64(102)48-34-45(37-86(48)5)72-56(96)18-21-59(99)83-67-79-50(41-90(67)9)76-54(94)16-13-17-55(95)81-52-36-47(39-87(52)6)74-66(104)63-77-49(40-89(63)8)75-57(97)19-20-58(98)82-53-35-46(38-88(53)7)73-65(103)62-71-28-33-85(62)4/h28,33-44H,13,16-27,29-32H2,1-10H3,(H,72,96)(H,73,103)(H,74,104)(H,75,97)(H,76,94)(H,78,102)(H,81,95)(H,82,98)(H,79,83,99)(H,80,84,100)
• InChIKey: RZODZAHKWVGANP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 426.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1458.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate (CID 176895881) is tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate is Cn1cc(NC(=O)c2nc(NC(=O)CCC(=O)Nc3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1NC(=O)CCCC(=O)Nc1cn(C)c(NC(=O)CCC(=O)Nc2cc(C(=O)Nc3cn(C)c(NC(=O)CCC(=O)N4CCC(C#CC#CC5CCN(C(=O)OC(C)(C)C)CC5)CC4)n3)n(C)c2)n1.

What is the InChIKey of tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate?

The InChIKey is RZODZAHKWVGANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H87N23O13/c1-70(2,3)106-69(105)93-31-26-44(27-32-93)15-12-11-14-43-24-29-92(30-25-43)61(101)23-22-60(100)84-68-80-51(42-91(68)10)78-64(102)48-34-45(37-86(48)5)72-56(96)18-21-59(99)83-67-79-50(41-90(67)9)76-54(94)16-13-17-55(95)81-52-36-47(39-87(52)6)74-66(104)63-77-49(40-89(63)8)75-57(97)19-20-58(98)82-53-35-46(38-88(53)7)73-65(103)62-71-28-33-85(62)4/h28,33-44H,13,16-27,29-32H2,1-10H3,(H,72,96)(H,73,103)(H,74,104)(H,75,97)(H,76,94)(H,78,102)(H,81,95)(H,82,98)(H,79,83,99)(H,80,84,100).

What are the key properties of tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate has a molecular weight of 1458.61 g/mol, XLogP of 5.47, 26 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-5-oxopentanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]pyrrole-2-carbonyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]piperidin-4-yl]buta-1,3-diynyl]piperidine-1-carboxylate is sourced from PubChem (CID 176895881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).