3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C33H37N3O4 — CID 164609227

IUPAC3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(CN2CCOC(c3ccccc3)=N2)cc1)C1CCCC1
InChIInChI=1S/C33H37N3O4/c1-23-25(18-19-30(37)38)12-7-13-29(23)34-32(39)31(26-8-5-6-9-26)27-16-14-24(15-17-27)22-36-20-21-40-33(35-36)28-10-3-2-4-11-28/h2-4,7,10-17,26,31H,5-6,8-9,18-22H2,1H3,(H,34,39)(H,37,38)
InChIKeyPHJYMOBFPFFHKG-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.12
Rot. Bonds10

About 3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 164609227) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID164609227
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(CN2CCOC(c3ccccc3)=N2)cc1)C1CCCC1
InChIInChI=1S/C33H37N3O4/c1-23-25(18-19-30(37)38)12-7-13-29(23)34-32(39)31(26-8-5-6-9-26)27-16-14-24(15-17-27)22-36-20-21-40-33(35-36)28-10-3-2-4-11-28/h2-4,7,10-17,26,31H,5-6,8-9,18-22H2,1H3,(H,34,39)(H,37,38)
InChIKeyPHJYMOBFPFFHKG-UHFFFAOYSA-N
XLogP6.12
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 164609227) is 3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(CN2CCOC(c3ccccc3)=N2)cc1)C1CCCC1.
What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is PHJYMOBFPFFHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-23-25(18-19-30(37)38)12-7-13-29(23)34-32(39)31(26-8-5-6-9-26)27-16-14-24(15-17-27)22-36-20-21-40-33(35-36)28-10-3-2-4-11-28/h2-4,7,10-17,26,31H,5-6,8-9,18-22H2,1H3,(H,34,39)(H,37,38).
What are the key properties of 3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 539.68 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-cyclopentyl-2-[4-[(2-phenyl-5,6-dihydro-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 164609227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).