(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C32H38N2O3 — CID 23583463

IUPAC(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)[C@H](Cc2ccccc2)CN(Cc2ccccc2)Cc2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/C32H38N2O3/c1-24(2)29-32(3,4)37-31(36)34(29)30(35)28(20-25-14-8-5-9-15-25)23-33(21-26-16-10-6-11-17-26)22-27-18-12-7-13-19-27/h5-19,24,28-29H,20-23H2,1-4H3/t28-,29+/m1/s1
InChIKeyHRPCIRIWGWWLMS-WDYNHAJCSA-N
MW498.67 g/mol
LogP6.33
Rot. Bonds10

About (4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 23583463) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID23583463
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H]1N(C(=O)[C@H](Cc2ccccc2)CN(Cc2ccccc2)Cc2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/C32H38N2O3/c1-24(2)29-32(3,4)37-31(36)34(29)30(35)28(20-25-14-8-5-9-15-25)23-33(21-26-16-10-6-11-17-26)22-27-18-12-7-13-19-27/h5-19,24,28-29H,20-23H2,1-4H3/t28-,29+/m1/s1
InChIKeyHRPCIRIWGWWLMS-WDYNHAJCSA-N
XLogP6.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367508
(4S)-3-[(2S,3S)-2-[[benzyl-[(1R)-1-phenylethyl]amino]methyl]-3-hydroxy-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583189
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
[2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate
CID 3333316
benzyl 4-[(1S)-2-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 121438709
(4R)-3-[(2R)-2-[(2R,6S)-5-bromo-6-hydroxy-6-(10-hydroxydecyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 6709063
(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11188435
(2R)-2-benzyl-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-[5-(10-hydroxydecyl)-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
CID 6667750
benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate
CID 101258977
(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
(4R)-4-methyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-1,3-oxazolidin-2-one
CID 10501109

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 23583463) is (4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C(=O)[C@H](Cc2ccccc2)CN(Cc2ccccc2)Cc2ccccc2)C(=O)OC1(C)C.
What is the InChIKey of (4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is HRPCIRIWGWWLMS-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-24(2)29-32(3,4)37-31(36)34(29)30(35)28(20-25-14-8-5-9-15-25)23-33(21-26-16-10-6-11-17-26)22-27-18-12-7-13-19-27/h5-19,24,28-29H,20-23H2,1-4H3/t28-,29+/m1/s1.
What are the key properties of (4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 498.67 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 23583463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).