(4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C41H62N2O2 — CID 134952772

IUPAC(4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(C(C2=N[C@@H](C(C)C)CO2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=N1
InChIInChI=1S/C41H62N2O2/c1-25(2)33-23-44-35(42-33)41(36-43-34(24-45-36)26(3)4,31-19-27(37(5,6)7)17-28(20-31)38(8,9)10)32-21-29(39(11,12)13)18-30(22-32)40(14,15)16/h17-22,25-26,33-34H,23-24H2,1-16H3/t33-,34-/m1/s1
InChIKeyBDPWGUCLDPSCRB-KKLWWLSJSA-N
MW614.96 g/mol
LogP10.07
Rot. Bonds6

About (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 134952772) has the molecular formula C41H62N2O2 and a molecular weight of 614.96 g/mol. Its IUPAC name is (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID134952772
Molecular FormulaC41H62N2O2
Molecular Weight614.96 g/mol
Exact Mass614.48
IUPAC Name(4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(C(C2=N[C@@H](C(C)C)CO2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=N1
InChIInChI=1S/C41H62N2O2/c1-25(2)33-23-44-35(42-33)41(36-43-34(24-45-36)26(3)4,31-19-27(37(5,6)7)17-28(20-31)38(8,9)10)32-21-29(39(11,12)13)18-30(22-32)40(14,15)16/h17-22,25-26,33-34H,23-24H2,1-16H3/t33-,34-/m1/s1
InChIKeyBDPWGUCLDPSCRB-KKLWWLSJSA-N
XLogP10.07
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole with MolForge

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Launch Full Analysis

Related Compounds

(S,S)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)
CID 676388
Ph-box, (R,R)-
CID 676390
(+)-2,2'-Isopropylidenebis[(4R)-4-benzyl-2-oxazoline]
CID 10981320
(4S,4'S)-2,2'-(Pentane-3,3'-diyl)bis(4-benzyl-4,5-dihydrooxazole)
CID 10960121
2,2'-(Propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole)
CID 3957686
(R(R*,R*))-(+)-2,2'-(isopropylidenebis(4-benzyl-2-oxazoline)
CID 4660577
2,2-Bis[(4S)-4-benzyl-2-oxazolin-2-yl]propane
CID 11125615
(4S,4'S)-2,2'-(Pentane-3,3-diyl)bis(4-phenyl-4,5-dihydrooxazole)
CID 11365135
(4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole
CID 11750846
(r)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)
CID 57348696
(s)-(-)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)
CID 69431664
rel-(S)-4-Phenyl-2-(2-((R)-4-phenyl-4,5-dihydrooxazol-2-yl)propan-2-yl)-4,5-dihydrooxazole
CID 676389

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 134952772) is (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC(C(C2=N[C@@H](C(C)C)CO2)(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=N1.
What is the InChIKey of (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is BDPWGUCLDPSCRB-KKLWWLSJSA-N. The full InChI is InChI=1S/C41H62N2O2/c1-25(2)33-23-44-35(42-33)41(36-43-34(24-45-36)26(3)4,31-19-27(37(5,6)7)17-28(20-31)38(8,9)10)32-21-29(39(11,12)13)18-30(22-32)40(14,15)16/h17-22,25-26,33-34H,23-24H2,1-16H3/t33-,34-/m1/s1.
What are the key properties of (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 614.96 g/mol, XLogP of 10.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[bis(3,5-ditert-butylphenyl)-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134952772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).