methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate

C57H56Br2N8O11 — CID 139117351

About methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate

methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate (PubChem CID 139117351) has the molecular formula C57H56Br2N8O11 and a molecular weight of 1188.93 g/mol. Its IUPAC name is methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate
• PubChem CID: 139117351
• Molecular Formula: C57H56Br2N8O11
• Molecular Weight: 1188.93 g/mol
• Exact Mass: 1186.24
• IUPAC Name: methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate
• SMILES: COC(=O)c1cc(OCC(C)C)c2c(Br)ccc(NC(=O)c3cc(OCC(C)C)c4c(Br)ccc(NC(=O)c5cc(OCC(C)C)c6cccc(NC(=O)c7cc(OCC(C)C)c8cccc([N+](=O)[O-])c8n7)c6n5)c4n3)c2n1
• InChI: InChI=1S/C57H56Br2N8O11/c1-28(2)24-75-44-20-39(60-50-32(44)12-10-14-36(50)64-55(69)40-21-45(76-25-29(3)4)33-13-11-15-43(67(72)73)51(33)61-40)54(68)65-37-18-16-34(58)48-46(77-26-30(5)6)22-41(62-52(37)48)56(70)66-38-19-17-35(59)49-47(78-27-31(7)8)23-42(57(71)74-9)63-53(38)49/h10-23,28-31H,24-27H2,1-9H3,(H,64,69)(H,65,68)(H,66,70)
• InChIKey: QWHADOFAEXFEJE-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 245.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.93
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate?

The IUPAC name of methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate (CID 139117351) is methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate.

What is the SMILES notation for methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate?

The canonical SMILES for methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate is COC(=O)c1cc(OCC(C)C)c2c(Br)ccc(NC(=O)c3cc(OCC(C)C)c4c(Br)ccc(NC(=O)c5cc(OCC(C)C)c6cccc(NC(=O)c7cc(OCC(C)C)c8cccc([N+](=O)[O-])c8n7)c6n5)c4n3)c2n1.

What is the InChIKey of methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate?

The InChIKey is QWHADOFAEXFEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56Br2N8O11/c1-28(2)24-75-44-20-39(60-50-32(44)12-10-14-36(50)64-55(69)40-21-45(76-25-29(3)4)33-13-11-15-43(67(72)73)51(33)61-40)54(68)65-37-18-16-34(58)48-46(77-26-30(5)6)22-41(62-52(37)48)56(70)66-38-19-17-35(59)49-47(78-27-31(7)8)23-42(57(71)74-9)63-53(38)49/h10-23,28-31H,24-27H2,1-9H3,(H,64,69)(H,65,68)(H,66,70).

What are the key properties of methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate?

methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate has a molecular weight of 1188.93 g/mol, XLogP of 13.00, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate is sourced from PubChem (CID 139117351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).