tert-butyl N-[7-[[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]heptyl]carbamate

C48H67N17O10 — CID 167441303

About tert-butyl N-[7-[[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]heptyl]carbamate

tert-butyl N-[7-[[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]heptyl]carbamate (PubChem CID 167441303) has the molecular formula C48H67N17O10 and a molecular weight of 1042.17 g/mol. Its IUPAC name is tert-butyl N-[7-[[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]heptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[[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]heptyl]carbamate
• PubChem CID: 167441303
• Molecular Formula: C48H67N17O10
• Molecular Weight: 1042.17 g/mol
• Exact Mass: 1041.53
• IUPAC Name: tert-butyl N-[7-[[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]heptyl]carbamate
• 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)NCCCCCCCNC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C48H67N17O10/c1-48(2,3)75-47(74)51-21-13-11-9-10-12-20-49-36(66)14-15-41(71)60-46-57-33(29-65(46)8)55-38(68)17-19-40(70)59-35-25-31(27-63(35)6)53-45(73)43-56-32(28-64(43)7)54-37(67)16-18-39(69)58-34-24-30(26-62(34)5)52-44(72)42-50-22-23-61(42)4/h22-29H,9-21H2,1-8H3,(H,49,66)(H,51,74)(H,52,72)(H,53,73)(H,54,67)(H,55,68)(H,58,69)(H,59,70)(H,57,60,71)
• InChIKey: MCWMVOKDQJRDLX-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 334.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.17
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[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]heptyl]carbamate?

The IUPAC name of tert-butyl N-[7-[[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]heptyl]carbamate (CID 167441303) is tert-butyl N-[7-[[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]heptyl]carbamate.

What is the SMILES notation for tert-butyl N-[7-[[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]heptyl]carbamate?

The canonical SMILES for tert-butyl N-[7-[[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]heptyl]carbamate 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)NCCCCCCCNC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[7-[[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]heptyl]carbamate?

The InChIKey is MCWMVOKDQJRDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67N17O10/c1-48(2,3)75-47(74)51-21-13-11-9-10-12-20-49-36(66)14-15-41(71)60-46-57-33(29-65(46)8)55-38(68)17-19-40(70)59-35-25-31(27-63(35)6)53-45(73)43-56-32(28-64(43)7)54-37(67)16-18-39(69)58-34-24-30(26-62(34)5)52-44(72)42-50-22-23-61(42)4/h22-29H,9-21H2,1-8H3,(H,49,66)(H,51,74)(H,52,72)(H,53,73)(H,54,67)(H,55,68)(H,58,69)(H,59,70)(H,57,60,71).

What are the key properties of tert-butyl N-[7-[[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]heptyl]carbamate?

tert-butyl N-[7-[[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]heptyl]carbamate has a molecular weight of 1042.17 g/mol, XLogP of 4.09, 26 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[[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]heptyl]carbamate is sourced from PubChem (CID 167441303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).