tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate

C35H48N12O8 — CID 58945343

About tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate

tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate (PubChem CID 58945343) has the molecular formula C35H48N12O8 and a molecular weight of 764.85 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate
• PubChem CID: 58945343
• Molecular Formula: C35H48N12O8
• Molecular Weight: 764.85 g/mol
• Exact Mass: 764.37
• IUPAC Name: tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate
• SMILES: Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cn(C)c(C(=O)NCCCNC(=O)c2nc(NC(=O)c3cc(NC(=O)OC(C)(C)C)cn3C)cn2C)n1
• InChI: InChI=1S/C35H48N12O8/c1-34(2,3)54-32(52)38-20-14-22(44(7)16-20)28(48)42-24-18-46(9)26(40-24)30(50)36-12-11-13-37-31(51)27-41-25(19-47(27)10)43-29(49)23-15-21(17-45(23)8)39-33(53)55-35(4,5)6/h14-19H,11-13H2,1-10H3,(H,36,50)(H,37,51)(H,38,52)(H,39,53)(H,42,48)(H,43,49)
• InChIKey: RMLAIYQKNLOCOJ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 238.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.85
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate (CID 58945343) is tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cn(C)c(C(=O)NCCCNC(=O)c2nc(NC(=O)c3cc(NC(=O)OC(C)(C)C)cn3C)cn2C)n1.

What is the InChIKey of tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate?

The InChIKey is RMLAIYQKNLOCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N12O8/c1-34(2,3)54-32(52)38-20-14-22(44(7)16-20)28(48)42-24-18-46(9)26(40-24)30(50)36-12-11-13-37-31(51)27-41-25(19-47(27)10)43-29(49)23-15-21(17-45(23)8)39-33(53)55-35(4,5)6/h14-19H,11-13H2,1-10H3,(H,36,50)(H,37,51)(H,38,52)(H,39,53)(H,42,48)(H,43,49).

What are the key properties of tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate?

tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate has a molecular weight of 764.85 g/mol, XLogP of 3.58, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate is sourced from PubChem (CID 58945343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).