methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate

C34H37N3O5 — CID 58136314

IUPACmethyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)c1
InChIInChI=1S/C34H37N3O5/c1-34(2,33(40)41-3)27-14-9-15-28(20-27)35-31(39)30(24-10-7-8-11-24)25-18-16-23(17-19-25)21-37-29(38)22-42-32(36-37)26-12-5-4-6-13-26/h4-6,9,12-20,24,30H,7-8,10-11,21-22H2,1-3H3,(H,35,39)
InChIKeyPZHWCGTZLWYVMU-UHFFFAOYSA-N
MW567.69 g/mol
LogP5.77
Rot. Bonds9

About methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate

methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate (PubChem CID 58136314) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate
PubChem CID58136314
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Namemethyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)c1
InChIInChI=1S/C34H37N3O5/c1-34(2,33(40)41-3)27-14-9-15-28(20-27)35-31(39)30(24-10-7-8-11-24)25-18-16-23(17-19-25)21-37-29(38)22-42-32(36-37)26-12-5-4-6-13-26/h4-6,9,12-20,24,30H,7-8,10-11,21-22H2,1-3H3,(H,35,39)
InChIKeyPZHWCGTZLWYVMU-UHFFFAOYSA-N
XLogP5.77
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,2-dicyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetamide
CID 68746873
3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoic acid
CID 66933164
methyl 3-[2-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
CID 76657448
3-[5-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-fluorophenyl]propanoic acid
CID 58136543
trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate
CID 58136430
carbonic acid;2-cyclopentyl-N-[3-(cyclopropylmethyl)-5-fluorophenyl]-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetamide
CID 66899410
ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
CID 76657460
4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid
CID 66899209
4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid
CID 46908031
3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 76657438
3-[3-[[2-(3,3-difluorocyclopentyl)-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 68747306
methyl 2-[4-[[2-(4-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
CID 58136649

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate (CID 58136314) is methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)c1.
What is the InChIKey of methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate?
The InChIKey is PZHWCGTZLWYVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-34(2,33(40)41-3)27-14-9-15-28(20-27)35-31(39)30(24-10-7-8-11-24)25-18-16-23(17-19-25)21-37-29(38)22-42-32(36-37)26-12-5-4-6-13-26/h4-6,9,12-20,24,30H,7-8,10-11,21-22H2,1-3H3,(H,35,39).
What are the key properties of methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate?
methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate has a molecular weight of 567.69 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 58136314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).