(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione

C30H36N2O6 — CID 134462003

IUPAC(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C30H36N2O6/c1-19(2)25-17-37-29(35)31(25)27(33)23(15-21-11-7-5-8-12-21)24(16-22-13-9-6-10-14-22)28(34)32-26(20(3)4)18-38-30(32)36/h5-14,19-20,23-26H,15-18H2,1-4H3/t23-,24?,25-,26-/m1/s1
InChIKeyXFYIKTFTXUYPRU-KLWMDXOYSA-N
MW520.63 g/mol
LogP4.71
Rot. Bonds9

About (3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione

(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione (PubChem CID 134462003) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is (3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione.

Molecular Properties

Compound Name(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
PubChem CID134462003
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C30H36N2O6/c1-19(2)25-17-37-29(35)31(25)27(33)23(15-21-11-7-5-8-12-21)24(16-22-13-9-6-10-14-22)28(34)32-26(20(3)4)18-38-30(32)36/h5-14,19-20,23-26H,15-18H2,1-4H3/t23-,24?,25-,26-/m1/s1
InChIKeyXFYIKTFTXUYPRU-KLWMDXOYSA-N
XLogP4.71
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
tert-butyl 4-methyl-2-[(2R)-1-oxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylpropan-2-yl]pentanoate
CID 102516317
(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755
tert-butyl (3R)-3-benzyl-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
CID 14213076
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
3-[2-[(S)-methylsulfanyl(phenyl)methyl]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 67883241
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-phenylethane-1,2-dione
CID 11832186
3-(2-phenylselanylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22298317
(4R)-3-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134492450
[(1S,2S)-2-benzyl-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxo-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl] acetate
CID 6667952
tert-butyl 2-[2-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-3-oxo-3-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]-4-fluoropyrrolidine-1-carboxylate
CID 68815845
(4R)-3-[(2R)-2-[(2R)-6-(4-hydroxybutylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 6709422

Frequently Asked Questions

What is the IUPAC name of (3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione?
The IUPAC name of (3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione (CID 134462003) is (3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione.
What is the SMILES notation for (3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione?
The canonical SMILES for (3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione is CC(C)[C@H]1COC(=O)N1C(=O)C(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione?
The InChIKey is XFYIKTFTXUYPRU-KLWMDXOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-19(2)25-17-37-29(35)31(25)27(33)23(15-21-11-7-5-8-12-21)24(16-22-13-9-6-10-14-22)28(34)32-26(20(3)4)18-38-30(32)36/h5-14,19-20,23-26H,15-18H2,1-4H3/t23-,24?,25-,26-/m1/s1.
What are the key properties of (3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione?
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione has a molecular weight of 520.63 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione is sourced from PubChem (CID 134462003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).