4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid

C28H38N12O8 — CID 168737224

About 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid

4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid (PubChem CID 168737224) has the molecular formula C28H38N12O8 and a molecular weight of 670.69 g/mol. Its IUPAC name is 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid
• PubChem CID: 168737224
• Molecular Formula: C28H38N12O8
• Molecular Weight: 670.69 g/mol
• Exact Mass: 670.29
• IUPAC Name: 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid
• SMILES: Cn1cc(NC(=O)c2nc(NC(=O)CC/N=C(\N)NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)O)n1
• InChI: InChI=1S/C28H38N12O8/c1-28(2,3)48-27(47)37-26(29)31-10-8-20(42)33-17-13-39(5)21(35-17)24(44)32-15-11-16(38(4)12-15)23(43)30-9-7-19(41)34-18-14-40(6)22(36-18)25(45)46/h11-14H,7-10H2,1-6H3,(H,30,43)(H,32,44)(H,33,42)(H,34,41)(H,45,46)(H3,29,31,37,47)
• InChIKey: BZJUWBKJZFIQKV-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 270.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.69
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid?

The IUPAC name of 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid (CID 168737224) is 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid.

What is the SMILES notation for 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid?

The canonical SMILES for 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid is Cn1cc(NC(=O)c2nc(NC(=O)CC/N=C(\N)NC(=O)OC(C)(C)C)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)O)n1.

What is the InChIKey of 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid?

The InChIKey is BZJUWBKJZFIQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N12O8/c1-28(2,3)48-27(47)37-26(29)31-10-8-20(42)33-17-13-39(5)21(35-17)24(44)32-15-11-16(38(4)12-15)23(43)30-9-7-19(41)34-18-14-40(6)22(36-18)25(45)46/h11-14H,7-10H2,1-6H3,(H,30,43)(H,32,44)(H,33,42)(H,34,41)(H,45,46)(H3,29,31,37,47).

What are the key properties of 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid?

4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid has a molecular weight of 670.69 g/mol, XLogP of 0.37, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[[4-[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]propanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylimidazole-2-carboxylic acid is sourced from PubChem (CID 168737224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).