tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate

C51H69N19O10 — CID 167441313

About tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate

tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate (PubChem CID 167441313) has the molecular formula C51H69N19O10 and a molecular weight of 1108.24 g/mol. Its IUPAC name is tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate
• PubChem CID: 167441313
• Molecular Formula: C51H69N19O10
• Molecular Weight: 1108.24 g/mol
• Exact Mass: 1107.55
• IUPAC Name: tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate
• SMILES: CN(CCCNC(=O)OC(C)(C)C)CCCC(=O)Nc1cc(NC(=O)c2nc(NC(=O)CCC(=O)Nc3cc(NC(=O)c4nc(NC(=O)CCC(=O)Nc5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C51H69N19O10/c1-51(2,3)80-50(79)53-18-12-21-64(4)20-11-13-39(71)61-36-24-32(27-66(36)6)55-48(77)45-59-34(29-69(45)9)57-41(73)15-17-43(75)63-38-25-33(28-68(38)8)56-49(78)46-60-35(30-70(46)10)58-40(72)14-16-42(74)62-37-23-31(26-67(37)7)54-47(76)44-52-19-22-65(44)5/h19,22-30H,11-18,20-21H2,1-10H3,(H,53,79)(H,54,76)(H,55,77)(H,56,78)(H,57,73)(H,58,72)(H,61,71)(H,62,74)(H,63,75)
• InChIKey: RCZRCFYKABBSGS-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 342.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.24
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate (CID 167441313) is tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate is CN(CCCNC(=O)OC(C)(C)C)CCCC(=O)Nc1cc(NC(=O)c2nc(NC(=O)CCC(=O)Nc3cc(NC(=O)c4nc(NC(=O)CCC(=O)Nc5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate?

The InChIKey is RCZRCFYKABBSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69N19O10/c1-51(2,3)80-50(79)53-18-12-21-64(4)20-11-13-39(71)61-36-24-32(27-66(36)6)55-48(77)45-59-34(29-69(45)9)57-41(73)15-17-43(75)63-38-25-33(28-68(38)8)56-49(78)46-60-35(30-70(46)10)58-40(72)14-16-42(74)62-37-23-31(26-67(37)7)54-47(76)44-52-19-22-65(44)5/h19,22-30H,11-18,20-21H2,1-10H3,(H,53,79)(H,54,76)(H,55,77)(H,56,78)(H,57,73)(H,58,72)(H,61,71)(H,62,74)(H,63,75).

What are the key properties of tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate?

tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate has a molecular weight of 1108.24 g/mol, XLogP of 3.94, 25 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[methyl-[4-[[1-methyl-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]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate is sourced from PubChem (CID 167441313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).