(4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole

C29H38N2O2S2 — CID 10994819

IUPAC(4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)SC[C@@H]1N=C(CC2=N[C@@H](CSC(C)(C)C)[C@H](c3ccccc3)O2)O[C@H]1c1ccccc1
InChIInChI=1S/C29H38N2O2S2/c1-28(2,3)34-18-22-26(20-13-9-7-10-14-20)32-24(30-22)17-25-31-23(19-35-29(4,5)6)27(33-25)21-15-11-8-12-16-21/h7-16,22-23,26-27H,17-19H2,1-6H3/t22-,23-,26-,27-/m0/s1
InChIKeyGFONOLWYCTWBEG-ZCUSHOGSSA-N
MW510.77 g/mol
LogP7.52
Rot. Bonds8

About (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole

(4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 10994819) has the molecular formula C29H38N2O2S2 and a molecular weight of 510.77 g/mol. Its IUPAC name is (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID10994819
Molecular FormulaC29H38N2O2S2
Molecular Weight510.77 g/mol
Exact Mass510.24
IUPAC Name(4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)SC[C@@H]1N=C(CC2=N[C@@H](CSC(C)(C)C)[C@H](c3ccccc3)O2)O[C@H]1c1ccccc1
InChIInChI=1S/C29H38N2O2S2/c1-28(2,3)34-18-22-26(20-13-9-7-10-14-20)32-24(30-22)17-25-31-23(19-35-29(4,5)6)27(33-25)21-15-11-8-12-16-21/h7-16,22-23,26-27H,17-19H2,1-6H3/t22-,23-,26-,27-/m0/s1
InChIKeyGFONOLWYCTWBEG-ZCUSHOGSSA-N
XLogP7.52
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole with MolForge

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Launch Full Analysis

Related Compounds

2-Ethyl-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 12755427
(-)-2,2-Bis[(4s,5s)-4-hydroxymethyl-5-phenyl-1,3-oxazolin-2-yl]propane
CID 10715639
(4S,5S)-2-ethyl-4-methoxymethyl-5-phenyl-2-oxazoline
CID 10932944
(4R,5S)-4-methyl-2-[2-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole
CID 134904827
2-Benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 23374804
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
CID 57305742
(4S,5S)-4-(methoxymethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 11470738
2-[(1R,2R)-2-azido-2-phenyl-1-phenylmethoxyethyl]-1,3-dithiolane
CID 11111090
(4S,5S)-4-(methoxymethyl)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-5-phenyl-4,5-dihydro-1,3-oxazole
CID 73293281
(2S,5R)-3,6-dimethoxy-2-[(R)-methoxy(phenyl)methyl]-5-propan-2-yl-2,5-dihydropyrazine
CID 101175356
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 134871096
(4S,5S)-4-(methoxymethyl)-5-phenyl-2-[(2R)-1-phenylhexan-2-yl]-4,5-dihydro-1,3-oxazole
CID 134871183

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole (CID 10994819) is (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole is CC(C)(C)SC[C@@H]1N=C(CC2=N[C@@H](CSC(C)(C)C)[C@H](c3ccccc3)O2)O[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is GFONOLWYCTWBEG-ZCUSHOGSSA-N. The full InChI is InChI=1S/C29H38N2O2S2/c1-28(2,3)34-18-22-26(20-13-9-7-10-14-20)32-24(30-22)17-25-31-23(19-35-29(4,5)6)27(33-25)21-15-11-8-12-16-21/h7-16,22-23,26-27H,17-19H2,1-6H3/t22-,23-,26-,27-/m0/s1.
What are the key properties of (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole?
(4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 510.77 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(tert-butylsulfanylmethyl)-2-[[(4R,5S)-4-(tert-butylsulfanylmethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-5-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10994819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).