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

C115H138N8O21 — CID 71745793

IUPACmethyl 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
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc(NC(=O)c5cc(C(C)(C)C)cc6c5Oc5c(C(=O)Nc7ccc(C(=O)Nc8ccc(C(=O)Nc9ccc(C(=O)Nc%10ccc(C(=O)OC)cc%10OCC(C)C)cc9OCC(C)C)cc8OCC(C)C)cc7OCC(C)C)cc(C(C)(C)C)cc5C6(C)C)c(OCC(C)C)c4)c(OCC(C)C)c3)c(OCC(C)C)c2)c(OCC(C)C)c1
InChIInChI=1S/C115H138N8O21/c1-63(2)55-136-93-43-71(103(124)116-85-37-29-73(45-95(85)138-57-65(5)6)107(128)120-89-41-33-77(111(132)134-25)49-99(89)142-61-69(13)14)27-35-87(93)118-105(126)75-31-39-91(97(47-75)140-59-67(9)10)122-109(130)81-51-79(113(17,18)19)53-83-101(81)144-102-82(52-80(114(20,21)22)54-84(102)115(83,23)24)110(131)123-92-40-32-76(48-98(92)141-60-68(11)12)106(127)119-88-36-28-72(44-94(88)137-56-64(3)4)104(125)117-86-38-30-74(46-96(86)139-58-66(7)8)108(129)121-90-42-34-78(112(133)135-26)50-100(90)143-62-70(15)16/h27-54,63-70H,55-62H2,1-26H3,(H,116,124)(H,117,125)(H,118,126)(H,119,127)(H,120,128)(H,121,129)(H,122,130)(H,123,131)
InChIKeyMSJGUNIQGIHSJI-UHFFFAOYSA-N
MW1968.40 g/mol
LogP24.58
Rot. Bonds42

About 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

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 (PubChem CID 71745793) has the molecular formula C115H138N8O21 and a molecular weight of 1968.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID71745793
Molecular FormulaC115H138N8O21
Molecular Weight1968.40 g/mol
Exact Mass1967.00
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc(NC(=O)c5cc(C(C)(C)C)cc6c5Oc5c(C(=O)Nc7ccc(C(=O)Nc8ccc(C(=O)Nc9ccc(C(=O)Nc%10ccc(C(=O)OC)cc%10OCC(C)C)cc9OCC(C)C)cc8OCC(C)C)cc7OCC(C)C)cc(C(C)(C)C)cc5C6(C)C)c(OCC(C)C)c4)c(OCC(C)C)c3)c(OCC(C)C)c2)c(OCC(C)C)c1
InChIInChI=1S/C115H138N8O21/c1-63(2)55-136-93-43-71(103(124)116-85-37-29-73(45-95(85)138-57-65(5)6)107(128)120-89-41-33-77(111(132)134-25)49-99(89)142-61-69(13)14)27-35-87(93)118-105(126)75-31-39-91(97(47-75)140-59-67(9)10)122-109(130)81-51-79(113(17,18)19)53-83-101(81)144-102-82(52-80(114(20,21)22)54-84(102)115(83,23)24)110(131)123-92-40-32-76(48-98(92)141-60-68(11)12)106(127)119-88-36-28-72(44-94(88)137-56-64(3)4)104(125)117-86-38-30-74(46-96(86)139-58-66(7)8)108(129)121-90-42-34-78(112(133)135-26)50-100(90)143-62-70(15)16/h27-54,63-70H,55-62H2,1-26H3,(H,116,124)(H,117,125)(H,118,126)(H,119,127)(H,120,128)(H,121,129)(H,122,130)(H,123,131)
InChIKeyMSJGUNIQGIHSJI-UHFFFAOYSA-N
XLogP24.58
TPSA368.47 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001968.40
LogP ≤ 524.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Related Compounds

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-[[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
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-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71747586
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
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-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
CID 71747400
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
methyl 5-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-2-(2-methylpropoxy)benzoate
CID 118626481
methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate
CID 102145635
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc(NC(=O)c5cc(C(C)(C)C)cc6c5Oc5c(C(=O)Nc7ccc(C(=O)Nc8ccc(C(=O)Nc9ccc(C(=O)Nc%10ccc(C(=O)OC)cc%10OCC(C)C)cc9OCC(C)C)cc8OCC(C)C)cc7OCC(C)C)cc(C(C)(C)C)cc5C6(C)C)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-[[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?
The InChIKey is MSJGUNIQGIHSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H138N8O21/c1-63(2)55-136-93-43-71(103(124)116-85-37-29-73(45-95(85)138-57-65(5)6)107(128)120-89-41-33-77(111(132)134-25)49-99(89)142-61-69(13)14)27-35-87(93)118-105(126)75-31-39-91(97(47-75)140-59-67(9)10)122-109(130)81-51-79(113(17,18)19)53-83-101(81)144-102-82(52-80(114(20,21)22)54-84(102)115(83,23)24)110(131)123-92-40-32-76(48-98(92)141-60-68(11)12)106(127)119-88-36-28-72(44-94(88)137-56-64(3)4)104(125)117-86-38-30-74(46-96(86)139-58-66(7)8)108(129)121-90-42-34-78(112(133)135-26)50-100(90)143-62-70(15)16/h27-54,63-70H,55-62H2,1-26H3,(H,116,124)(H,117,125)(H,118,126)(H,119,127)(H,120,128)(H,121,129)(H,122,130)(H,123,131).
What are the key properties of 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?
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 has a molecular weight of 1968.40 g/mol, XLogP of 24.58, 42 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71745793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).