5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate

C33H39NO5 — CID 69209468

IUPAC5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate
SMILESCOC(=O)C(CCc1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H39NO5/c1-33(2,3)39-30(35)23-29(28(32(37)38-4)20-17-24-11-7-5-8-12-24)31(36)34-22-21-25-15-18-27(19-16-25)26-13-9-6-10-14-26/h5-16,18-19,28-29H,17,20-23H2,1-4H3,(H,34,36)
InChIKeyIAJSSHJIAAOXKL-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.78
Rot. Bonds12

About 5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate

5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate (PubChem CID 69209468) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate
PubChem CID69209468
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Name5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate
SMILESCOC(=O)C(CCc1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H39NO5/c1-33(2,3)39-30(35)23-29(28(32(37)38-4)20-17-24-11-7-5-8-12-24)31(36)34-22-21-25-15-18-27(19-16-25)26-13-9-6-10-14-26/h5-16,18-19,28-29H,17,20-23H2,1-4H3,(H,34,36)
InChIKeyIAJSSHJIAAOXKL-UHFFFAOYSA-N
XLogP5.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene
CID 143862478
tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
CID 58406255
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate (CID 69209468) is 5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate is COC(=O)C(CCc1ccccc1)C(CC(=O)OC(C)(C)C)C(=O)NCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate?
The InChIKey is IAJSSHJIAAOXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5/c1-33(2,3)39-30(35)23-29(28(32(37)38-4)20-17-24-11-7-5-8-12-24)31(36)34-22-21-25-15-18-27(19-16-25)26-13-9-6-10-14-26/h5-16,18-19,28-29H,17,20-23H2,1-4H3,(H,34,36).
What are the key properties of 5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate?
5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate has a molecular weight of 529.68 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate is sourced from PubChem (CID 69209468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).