methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate

C87H100N6O17 — CID 71745614

IUPACmethyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4cc(C(C)(C)C)cc5c4Oc4c(C(=O)Nc6ccc(C(=O)Nc7ccc(C(=O)Nc8ccc(C(=O)OC)cc8OC(C)C)cc7OC(C)C)cc6OC(C)C)cc(C(C)(C)C)cc4C5(C)C)c(OC(C)C)c3)c(OC(C)C)c2)c(OC(C)C)c1
InChIInChI=1S/C87H100N6O17/c1-45(2)104-69-35-51(79(96)90-65-33-27-55(83(100)102-21)39-73(65)108-49(9)10)23-29-63(69)88-77(94)53-25-31-67(71(37-53)106-47(5)6)92-81(98)59-41-57(85(13,14)15)43-61-75(59)110-76-60(42-58(86(16,17)18)44-62(76)87(61,19)20)82(99)93-68-32-26-54(38-72(68)107-48(7)8)78(95)89-64-30-24-52(36-70(64)105-46(3)4)80(97)91-66-34-28-56(84(101)103-22)40-74(66)109-50(11)12/h23-50H,1-22H3,(H,88,94)(H,89,95)(H,90,96)(H,91,97)(H,92,98)(H,93,99)
InChIKeySRAJYBCRAUWSOI-UHFFFAOYSA-N
MW1501.78 g/mol
LogP18.52
Rot. Bonds26

About methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate

methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate (PubChem CID 71745614) has the molecular formula C87H100N6O17 and a molecular weight of 1501.78 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
PubChem CID71745614
Molecular FormulaC87H100N6O17
Molecular Weight1501.78 g/mol
Exact Mass1500.71
IUPAC Namemethyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4cc(C(C)(C)C)cc5c4Oc4c(C(=O)Nc6ccc(C(=O)Nc7ccc(C(=O)Nc8ccc(C(=O)OC)cc8OC(C)C)cc7OC(C)C)cc6OC(C)C)cc(C(C)(C)C)cc4C5(C)C)c(OC(C)C)c3)c(OC(C)C)c2)c(OC(C)C)c1
InChIInChI=1S/C87H100N6O17/c1-45(2)104-69-35-51(79(96)90-65-33-27-55(83(100)102-21)39-73(65)108-49(9)10)23-29-63(69)88-77(94)53-25-31-67(71(37-53)106-47(5)6)92-81(98)59-41-57(85(13,14)15)43-61-75(59)110-76-60(42-58(86(16,17)18)44-62(76)87(61,19)20)82(99)93-68-32-26-54(38-72(68)107-48(7)8)78(95)89-64-30-24-52(36-70(64)105-46(3)4)80(97)91-66-34-28-56(84(101)103-22)40-74(66)109-50(11)12/h23-50H,1-22H3,(H,88,94)(H,89,95)(H,90,96)(H,91,97)(H,92,98)(H,93,99)
InChIKeySRAJYBCRAUWSOI-UHFFFAOYSA-N
XLogP18.52
TPSA291.81 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001501.78
LogP ≤ 518.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate with MolForge

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Related Compounds

methyl 4-[[2,7-ditert-butyl-5-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoate
CID 71747766
methyl 4-[[4-[[4-[[4-[[2,7-ditert-butyl-5-[[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]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71745793
methyl 4-[[4-[[2,7-ditert-butyl-5-[[2-(2-ethylbutoxy)-4-[[2-(2-ethylbutoxy)-4-methoxycarbonylphenyl]carbamoyl]phenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
CID 71745232
methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121356673
methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121360358
methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate
CID 46853429
methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate
CID 102145635
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71747586
methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate
CID 119303142
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 3-chloro-4-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]benzoate
CID 86274849

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The IUPAC name of methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate (CID 71745614) is methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The canonical SMILES for methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4cc(C(C)(C)C)cc5c4Oc4c(C(=O)Nc6ccc(C(=O)Nc7ccc(C(=O)Nc8ccc(C(=O)OC)cc8OC(C)C)cc7OC(C)C)cc6OC(C)C)cc(C(C)(C)C)cc4C5(C)C)c(OC(C)C)c3)c(OC(C)C)c2)c(OC(C)C)c1.
What is the InChIKey of methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
The InChIKey is SRAJYBCRAUWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H100N6O17/c1-45(2)104-69-35-51(79(96)90-65-33-27-55(83(100)102-21)39-73(65)108-49(9)10)23-29-63(69)88-77(94)53-25-31-67(71(37-53)106-47(5)6)92-81(98)59-41-57(85(13,14)15)43-61-75(59)110-76-60(42-58(86(16,17)18)44-62(76)87(61,19)20)82(99)93-68-32-26-54(38-72(68)107-48(7)8)78(95)89-64-30-24-52(36-70(64)105-46(3)4)80(97)91-66-34-28-56(84(101)103-22)40-74(66)109-50(11)12/h23-50H,1-22H3,(H,88,94)(H,89,95)(H,90,96)(H,91,97)(H,92,98)(H,93,99).
What are the key properties of methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate?
methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate has a molecular weight of 1501.78 g/mol, XLogP of 18.52, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[4-[[2,7-ditert-butyl-5-[[4-[[4-[(4-methoxycarbonyl-2-propan-2-yloxyphenyl)carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-2-propan-2-yloxyphenyl]carbamoyl]-9,9-dimethylxanthene-4-carbonyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate is sourced from PubChem (CID 71745614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).