[2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate

C28H32N4O8 — CID 143585928

IUPAC[2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate
SMILESO=CCCC(=O)OCCCC(=O)OCC(=O)N1CC=C(c2ccc(C3=NOC(CNc4ccon4)C3)cc2)CC1
InChIInChI=1S/C28H32N4O8/c33-14-1-3-27(35)37-15-2-4-28(36)38-19-26(34)32-12-9-21(10-13-32)20-5-7-22(8-6-20)24-17-23(40-30-24)18-29-25-11-16-39-31-25/h5-9,11,14,16,23H,1-4,10,12-13,15,17-19H2,(H,29,31)
InChIKeyLXWHEKQKMILHIJ-UHFFFAOYSA-N
MW552.58 g/mol
LogP2.74
Rot. Bonds14

About [2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate

[2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate (PubChem CID 143585928) has the molecular formula C28H32N4O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is [2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate.

Molecular Properties

Compound Name[2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate
PubChem CID143585928
Molecular FormulaC28H32N4O8
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC Name[2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate
SMILESO=CCCC(=O)OCCCC(=O)OCC(=O)N1CC=C(c2ccc(C3=NOC(CNc4ccon4)C3)cc2)CC1
InChIInChI=1S/C28H32N4O8/c33-14-1-3-27(35)37-15-2-4-28(36)38-19-26(34)32-12-9-21(10-13-32)20-5-7-22(8-6-20)24-17-23(40-30-24)18-29-25-11-16-39-31-25/h5-9,11,14,16,23H,1-4,10,12-13,15,17-19H2,(H,29,31)
InChIKeyLXWHEKQKMILHIJ-UHFFFAOYSA-N
XLogP2.74
TPSA149.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate?
The IUPAC name of [2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate (CID 143585928) is [2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate.
What is the SMILES notation for [2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate?
The canonical SMILES for [2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate is O=CCCC(=O)OCCCC(=O)OCC(=O)N1CC=C(c2ccc(C3=NOC(CNc4ccon4)C3)cc2)CC1.
What is the InChIKey of [2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate?
The InChIKey is LXWHEKQKMILHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O8/c33-14-1-3-27(35)37-15-2-4-28(36)38-19-26(34)32-12-9-21(10-13-32)20-5-7-22(8-6-20)24-17-23(40-30-24)18-29-25-11-16-39-31-25/h5-9,11,14,16,23H,1-4,10,12-13,15,17-19H2,(H,29,31).
What are the key properties of [2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate?
[2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate has a molecular weight of 552.58 g/mol, XLogP of 2.74, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] 4-(4-oxobutanoyloxy)butanoate is sourced from PubChem (CID 143585928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).