benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate

C38H39NO5 — CID 68751041

IUPACbenzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate
SMILESO=C(CC(Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1)NC1(CC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C38H39NO5/c40-35(39-38(22-10-11-23-38)26-36(41)43-27-30-12-4-1-5-13-30)25-34(37(42)44-28-31-14-6-2-7-15-31)24-29-18-20-33(21-19-29)32-16-8-3-9-17-32/h1-9,12-21,34H,10-11,22-28H2,(H,39,40)
InChIKeyBOWFGRZMJALKHU-UHFFFAOYSA-N
MW589.73 g/mol
LogP7.21
Rot. Bonds13

About benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate

benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate (PubChem CID 68751041) has the molecular formula C38H39NO5 and a molecular weight of 589.73 g/mol. Its IUPAC name is benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate.

Molecular Properties

Compound Namebenzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate
PubChem CID68751041
Molecular FormulaC38H39NO5
Molecular Weight589.73 g/mol
Exact Mass589.28
IUPAC Namebenzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate
SMILESO=C(CC(Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1)NC1(CC(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C38H39NO5/c40-35(39-38(22-10-11-23-38)26-36(41)43-27-30-12-4-1-5-13-30)25-34(37(42)44-28-31-14-6-2-7-15-31)24-29-18-20-33(21-19-29)32-16-8-3-9-17-32/h1-9,12-21,34H,10-11,22-28H2,(H,39,40)
InChIKeyBOWFGRZMJALKHU-UHFFFAOYSA-N
XLogP7.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate?
The IUPAC name of benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate (CID 68751041) is benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate.
What is the SMILES notation for benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate?
The canonical SMILES for benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate is O=C(CC(Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1)NC1(CC(=O)OCc2ccccc2)CCCC1.
What is the InChIKey of benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate?
The InChIKey is BOWFGRZMJALKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39NO5/c40-35(39-38(22-10-11-23-38)26-36(41)43-27-30-12-4-1-5-13-30)25-34(37(42)44-28-31-14-6-2-7-15-31)24-29-18-20-33(21-19-29)32-16-8-3-9-17-32/h1-9,12-21,34H,10-11,22-28H2,(H,39,40).
What are the key properties of benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate?
benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate has a molecular weight of 589.73 g/mol, XLogP of 7.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxo-4-[[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]amino]-2-[(4-phenylphenyl)methyl]butanoate is sourced from PubChem (CID 68751041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).