methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate

C43H52N2O4 — CID 134386210

IUPACmethyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C(C)(CCc3ccccc3-c3ccc(C(C)(C)C(=O)NCC(C)C)cc3)C(=O)NCC(C)C)cc2)c1
InChIInChI=1S/C43H52N2O4/c1-29(2)27-44-40(47)42(5,6)36-20-18-33(19-21-36)38-15-10-9-12-32(38)24-25-43(7,41(48)45-28-30(3)4)37-22-16-31(17-23-37)34-13-11-14-35(26-34)39(46)49-8/h9-23,26,29-30H,24-25,27-28H2,1-8H3,(H,44,47)(H,45,48)
InChIKeyDCCSFAKJZPBGAR-UHFFFAOYSA-N
MW660.90 g/mol
LogP8.52
Rot. Bonds14

About methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate

methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate (PubChem CID 134386210) has the molecular formula C43H52N2O4 and a molecular weight of 660.90 g/mol. Its IUPAC name is methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate
PubChem CID134386210
Molecular FormulaC43H52N2O4
Molecular Weight660.90 g/mol
Exact Mass660.39
IUPAC Namemethyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C(C)(CCc3ccccc3-c3ccc(C(C)(C)C(=O)NCC(C)C)cc3)C(=O)NCC(C)C)cc2)c1
InChIInChI=1S/C43H52N2O4/c1-29(2)27-44-40(47)42(5,6)36-20-18-33(19-21-36)38-15-10-9-12-32(38)24-25-43(7,41(48)45-28-30(3)4)37-22-16-31(17-23-37)34-13-11-14-35(26-34)39(46)49-8/h9-23,26,29-30H,24-25,27-28H2,1-8H3,(H,44,47)(H,45,48)
InChIKeyDCCSFAKJZPBGAR-UHFFFAOYSA-N
XLogP8.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.90
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate with MolForge

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Related Compounds

methyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]benzoate
CID 68634329
methyl 4-[2-(2-aminoethyl)phenyl]benzoate
CID 1393592
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629
2-[4-(4-cyanofuran-3-yl)phenyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 70836008
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
methyl 3-pyridin-4-ylbenzoate
CID 5152687
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 4-[3-[ethyl(4-hydroxybutan-2-yl)carbamoyl]phenyl]benzoate
CID 119064342
methyl benzoate;2-methylpropan-1-ol
CID 69407319
methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
N-(2-methylpropyl)-4-(4-phenylphenyl)benzamide
CID 145125410
methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate
CID 170884039

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate (CID 134386210) is methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(C(C)(CCc3ccccc3-c3ccc(C(C)(C)C(=O)NCC(C)C)cc3)C(=O)NCC(C)C)cc2)c1.
What is the InChIKey of methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate?
The InChIKey is DCCSFAKJZPBGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N2O4/c1-29(2)27-44-40(47)42(5,6)36-20-18-33(19-21-36)38-15-10-9-12-32(38)24-25-43(7,41(48)45-28-30(3)4)37-22-16-31(17-23-37)34-13-11-14-35(26-34)39(46)49-8/h9-23,26,29-30H,24-25,27-28H2,1-8H3,(H,44,47)(H,45,48).
What are the key properties of methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate?
methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate has a molecular weight of 660.90 g/mol, XLogP of 8.52, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-methyl-4-[2-[4-[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]phenyl]phenyl]-1-(2-methylpropylamino)-1-oxobutan-2-yl]phenyl]benzoate is sourced from PubChem (CID 134386210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).