tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate

C62H92N20O18 — CID 168980411

About tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate (PubChem CID 168980411) has the molecular formula C62H92N20O18 and a molecular weight of 1405.54 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate
• PubChem CID: 168980411
• Molecular Formula: C62H92N20O18
• Molecular Weight: 1405.54 g/mol
• Exact Mass: 1404.69
• IUPAC Name: tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate
• SMILES: Cn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)OC(C)(C)C)nn2)n1
• InChI: InChI=1S/C62H92N20O18/c1-62(2,3)100-61(91)68-37-45-40-82(76-75-45)18-20-93-22-24-95-26-28-97-30-32-99-34-33-98-31-29-96-27-25-94-23-21-92-19-16-63-50(83)9-12-67-58(88)54-73-48(41-80(54)7)71-51(84)10-13-66-57(87)47-36-44(39-79(47)6)70-60(90)55-74-49(42-81(55)8)72-52(85)11-14-65-56(86)46-35-43(38-78(46)5)69-59(89)53-64-15-17-77(53)4/h15,17,35-36,38-42H,9-14,16,18-34,37H2,1-8H3,(H,63,83)(H,65,86)(H,66,87)(H,67,88)(H,68,91)(H,69,89)(H,70,90)(H,71,84)(H,72,85)
• InChIKey: MWBSXSFEWQOZAT-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 439.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 47
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.54
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

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-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate (CID 168980411) is tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate is Cn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)OC(C)(C)C)nn2)n1.

What is the InChIKey of tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate?

The InChIKey is MWBSXSFEWQOZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H92N20O18/c1-62(2,3)100-61(91)68-37-45-40-82(76-75-45)18-20-93-22-24-95-26-28-97-30-32-99-34-33-98-31-29-96-27-25-94-23-21-92-19-16-63-50(83)9-12-67-58(88)54-73-48(41-80(54)7)71-51(84)10-13-66-57(87)47-36-44(39-79(47)6)70-60(90)55-74-49(42-81(55)8)72-52(85)11-14-65-56(86)46-35-43(38-78(46)5)69-59(89)53-64-15-17-77(53)4/h15,17,35-36,38-42H,9-14,16,18-34,37H2,1-8H3,(H,63,83)(H,65,86)(H,66,87)(H,67,88)(H,68,91)(H,69,89)(H,70,90)(H,71,84)(H,72,85).

What are the key properties of tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate?

tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate has a molecular weight of 1405.54 g/mol, XLogP of 0.27, 47 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 168980411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).