(4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole

C42H45N3O3 — CID 101074951

IUPAC(4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESCc1c(CC2=N[C@@H](Cc3ccccc3)CO2)c(C)c(CC2=N[C@@H](Cc3ccccc3)CO2)c(C)c1CC1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C42H45N3O3/c1-28-37(22-40-43-34(25-46-40)19-31-13-7-4-8-14-31)29(2)39(24-42-45-36(27-48-42)21-33-17-11-6-12-18-33)30(3)38(28)23-41-44-35(26-47-41)20-32-15-9-5-10-16-32/h4-18,34-36H,19-27H2,1-3H3/t34-,35-,36-/m0/s1
InChIKeyGDCPZJPNRGABMA-KVBYWJEESA-N
MW639.84 g/mol
LogP7.36
Rot. Bonds12

About (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole

(4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 101074951) has the molecular formula C42H45N3O3 and a molecular weight of 639.84 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole
PubChem CID101074951
Molecular FormulaC42H45N3O3
Molecular Weight639.84 g/mol
Exact Mass639.35
IUPAC Name(4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESCc1c(CC2=N[C@@H](Cc3ccccc3)CO2)c(C)c(CC2=N[C@@H](Cc3ccccc3)CO2)c(C)c1CC1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C42H45N3O3/c1-28-37(22-40-43-34(25-46-40)19-31-13-7-4-8-14-31)29(2)39(24-42-45-36(27-48-42)21-33-17-11-6-12-18-33)30(3)38(28)23-41-44-35(26-47-41)20-32-15-9-5-10-16-32/h4-18,34-36H,19-27H2,1-3H3/t34-,35-,36-/m0/s1
InChIKeyGDCPZJPNRGABMA-KVBYWJEESA-N
XLogP7.36
TPSA64.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole (CID 101074951) is (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole is Cc1c(CC2=N[C@@H](Cc3ccccc3)CO2)c(C)c(CC2=N[C@@H](Cc3ccccc3)CO2)c(C)c1CC1=N[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is GDCPZJPNRGABMA-KVBYWJEESA-N. The full InChI is InChI=1S/C42H45N3O3/c1-28-37(22-40-43-34(25-46-40)19-31-13-7-4-8-14-31)29(2)39(24-42-45-36(27-48-42)21-33-17-11-6-12-18-33)30(3)38(28)23-41-44-35(26-47-41)20-32-15-9-5-10-16-32/h4-18,34-36H,19-27H2,1-3H3/t34-,35-,36-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 639.84 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101074951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).