tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C49H68N16O13 — CID 167441319

About tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 167441319) has the molecular formula C49H68N16O13 and a molecular weight of 1089.18 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 167441319
• Molecular Formula: C49H68N16O13
• Molecular Weight: 1089.18 g/mol
• Exact Mass: 1088.52
• IUPAC Name: tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cn1cc(NC(=O)c2nc(NC(=O)CCC(=O)Nc3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1NC(=O)CCC(=O)Nc1cn(C)c(NC(=O)CCC(=O)NCCOCCOCCOCCC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C49H68N16O13/c1-49(2,3)78-43(72)15-19-75-21-23-77-24-22-76-20-17-50-37(66)9-10-42(71)60-48-57-34(30-65(48)8)55-39(68)12-14-41(70)59-36-26-32(28-63(36)6)53-47(74)45-56-33(29-64(45)7)54-38(67)11-13-40(69)58-35-25-31(27-62(35)5)52-46(73)44-51-16-18-61(44)4/h16,18,25-30H,9-15,17,19-24H2,1-8H3,(H,50,66)(H,52,73)(H,53,74)(H,54,67)(H,55,68)(H,58,69)(H,59,70)(H,57,60,71)
• InChIKey: YMRRYFRYLBLXCR-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 350.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.18
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 167441319) is tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is Cn1cc(NC(=O)c2nc(NC(=O)CCC(=O)Nc3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1NC(=O)CCC(=O)Nc1cn(C)c(NC(=O)CCC(=O)NCCOCCOCCOCCC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is YMRRYFRYLBLXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68N16O13/c1-49(2,3)78-43(72)15-19-75-21-23-77-24-22-76-20-17-50-37(66)9-10-42(71)60-48-57-34(30-65(48)8)55-39(68)12-14-41(70)59-36-26-32(28-63(36)6)53-47(74)45-56-33(29-64(45)7)54-38(67)11-13-40(69)58-35-25-31(27-62(35)5)52-46(73)44-51-16-18-61(44)4/h16,18,25-30H,9-15,17,19-24H2,1-8H3,(H,50,66)(H,52,73)(H,53,74)(H,54,67)(H,55,68)(H,58,69)(H,59,70)(H,57,60,71).

What are the key properties of tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1089.18 g/mol, XLogP of 2.40, 30 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[[4-[[1-methyl-4-[[4-[[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]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 167441319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).