methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate

C30H34N2O5 — CID 24852863

IUPACmethyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H34N2O5/c1-30(2,3)37-27(33)21-32(29(35)31-25-17-11-16-24(20-25)28(34)36-4)19-18-26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-17,20,26H,18-19,21H2,1-4H3,(H,31,35)
InChIKeyPYYDFZLYFSWBRU-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.87
Rot. Bonds9

About methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate

methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate (PubChem CID 24852863) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate
PubChem CID24852863
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Namemethyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H34N2O5/c1-30(2,3)37-27(33)21-32(29(35)31-25-17-11-16-24(20-25)28(34)36-4)19-18-26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-17,20,26H,18-19,21H2,1-4H3,(H,31,35)
InChIKeyPYYDFZLYFSWBRU-UHFFFAOYSA-N
XLogP5.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate with MolForge

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Related Compounds

S-0509
CID 9893240
Methyl 3-{[(2-{1-[(3,5-dimethylanilino)carbonyl]-3-oxo-2-piperazinyl}acetyl)amino]methyl}benzoate
CID 2814472
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid methyl ester
CID 10939698
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11763035
3-[3-(3,3-Diphenylpropyl)-3-(2-morpholin-4-ylethyl)ureido]benzoic acid isopropyl ester
CID 16737152
Benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16737311
Tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16737665
Methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16738376
methyl 3-(3-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-yl)ureido)benzoate
CID 44427016
4,4,5,5,5-Pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 58938036
3,3-Dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 58938083
2-Hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 58938101

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate (CID 24852863) is methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate?
The InChIKey is PYYDFZLYFSWBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-30(2,3)37-27(33)21-32(29(35)31-25-17-11-16-24(20-25)28(34)36-4)19-18-26(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-17,20,26H,18-19,21H2,1-4H3,(H,31,35).
What are the key properties of methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate?
methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate has a molecular weight of 502.61 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 24852863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).