methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate

C104H116N10O20 — CID 71746330

About methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate

methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate (PubChem CID 71746330) has the molecular formula C104H116N10O20 and a molecular weight of 1826.12 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
• PubChem CID: 71746330
• Molecular Formula: C104H116N10O20
• Molecular Weight: 1826.12 g/mol
• Exact Mass: 1824.84
• IUPAC Name: methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc(NC(=O)c5ccc6ccc7ccc(C(=O)Nc8ccc(C(=O)Nc9ccc(C(=O)Nc%10ccc(C(=O)Nc%11ccc(C(=O)OC)cc%11OCC(C)C)cc%10OCC(C)C)cc9OCC(C)C)cc8OCC(C)C)nc7c6n5)c(OCC(C)C)c4)c(OCC(C)C)c3)c(OCC(C)C)c2)c(OCC(C)C)c1
• InChI: InChI=1S/C104H116N10O20/c1-57(2)49-127-85-41-67(95(115)107-75-33-25-69(43-87(75)129-51-59(5)6)99(119)111-79-37-29-73(103(123)125-17)47-91(79)133-55-63(13)14)23-31-77(85)109-97(117)71-27-35-81(89(45-71)131-53-61(9)10)113-101(121)83-39-21-65-19-20-66-22-40-84(106-94(66)93(65)105-83)102(122)114-82-36-28-72(46-90(82)132-54-62(11)12)98(118)110-78-32-24-68(42-86(78)128-50-58(3)4)96(116)108-76-34-26-70(44-88(76)130-52-60(7)8)100(120)112-80-38-30-74(104(124)126-18)48-92(80)134-56-64(15)16/h19-48,57-64H,49-56H2,1-18H3,(H,107,115)(H,108,116)(H,109,117)(H,110,118)(H,111,119)(H,112,120)(H,113,121)(H,114,122)
• InChIKey: CQVWPERYDKSBSK-UHFFFAOYSA-N
• XLogP: 20.65
• TPSA: 385.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1826.12
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate?

The IUPAC name of methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate (CID 71746330) is methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate.

What is the SMILES notation for methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate?

The canonical SMILES for methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc(NC(=O)c5ccc6ccc7ccc(C(=O)Nc8ccc(C(=O)Nc9ccc(C(=O)Nc%10ccc(C(=O)Nc%11ccc(C(=O)OC)cc%11OCC(C)C)cc%10OCC(C)C)cc9OCC(C)C)cc8OCC(C)C)nc7c6n5)c(OCC(C)C)c4)c(OCC(C)C)c3)c(OCC(C)C)c2)c(OCC(C)C)c1.

What is the InChIKey of methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate?

The InChIKey is CQVWPERYDKSBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H116N10O20/c1-57(2)49-127-85-41-67(95(115)107-75-33-25-69(43-87(75)129-51-59(5)6)99(119)111-79-37-29-73(103(123)125-17)47-91(79)133-55-63(13)14)23-31-77(85)109-97(117)71-27-35-81(89(45-71)131-53-61(9)10)113-101(121)83-39-21-65-19-20-66-22-40-84(106-94(66)93(65)105-83)102(122)114-82-36-28-72(46-90(82)132-54-62(11)12)98(118)110-78-32-24-68(42-86(78)128-50-58(3)4)96(116)108-76-34-26-70(44-88(76)130-52-60(7)8)100(120)112-80-38-30-74(104(124)126-18)48-92(80)134-56-64(15)16/h19-48,57-64H,49-56H2,1-18H3,(H,107,115)(H,108,116)(H,109,117)(H,110,118)(H,111,119)(H,112,120)(H,113,121)(H,114,122).

What are the key properties of methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate?

methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate has a molecular weight of 1826.12 g/mol, XLogP of 20.65, 42 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 71746330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).