tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

About tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23920095) has the molecular formula C35H39Cl2FN2O6S and a molecular weight of 705.68 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

Compound Name	tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
PubChem CID	23920095
Molecular Formula	C35H39Cl2FN2O6S
Molecular Weight	705.68 g/mol
Exact Mass	704.19
IUPAC Name	tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
SMILES	CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCCSCc2ccc(F)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
InChI	InChI=1S/C35H39Cl2FN2O6S/c1-34(2,3)46-30(42)15-16-35(33(43)39-17-20-47-22-23-5-10-26(38)11-6-23)31(28-14-9-25(36)21-29(28)37)45-32(40-35)24-7-12-27(13-8-24)44-19-4-18-41/h5-14,21,31,41H,4,15-20,22H2,1-3H3,(H,39,43)/t31-,35-/m1/s1
InChIKey	YSZFYNRTESKLGN-CYEXUTLASA-N
XLogP	7.32
TPSA	106.45 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.68
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23920095) is tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCCSCc2ccc(F)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is YSZFYNRTESKLGN-CYEXUTLASA-N. The full InChI is InChI=1S/C35H39Cl2FN2O6S/c1-34(2,3)46-30(42)15-16-35(33(43)39-17-20-47-22-23-5-10-26(38)11-6-23)31(28-14-9-25(36)21-29(28)37)45-32(40-35)24-7-12-27(13-8-24)44-19-4-18-41/h5-14,21,31,41H,4,15-20,22H2,1-3H3,(H,39,43)/t31-,35-/m1/s1.

What are the key properties of tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 705.68 g/mol, XLogP of 7.32, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-5-(2,4-dichlorophenyl)-4-[2-[(4-fluorophenyl)methylsulfanyl]ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23920095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).