(4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one

C35H43ClN4O4Si — CID 140880660

IUPAC(4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one
SMILESCCn1nnc2c(Cl)c([C@@H](CC(=O)N3C(=O)OC[C@H]3Cc3ccccc3)c3ccc(C)c(CO[Si](C)(C)C(C)(C)C)c3)ccc21
InChIInChI=1S/C35H43ClN4O4Si/c1-8-39-30-17-16-28(32(36)33(30)37-38-39)29(25-15-14-23(2)26(19-25)21-44-45(6,7)35(3,4)5)20-31(41)40-27(22-43-34(40)42)18-24-12-10-9-11-13-24/h9-17,19,27,29H,8,18,20-22H2,1-7H3/t27-,29+/m1/s1
InChIKeyXSOUKPUFXZFJFK-PXJZQJOASA-N
MW647.29 g/mol
LogP8.05
Rot. Bonds10

About (4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one (PubChem CID 140880660) has the molecular formula C35H43ClN4O4Si and a molecular weight of 647.29 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one
PubChem CID140880660
Molecular FormulaC35H43ClN4O4Si
Molecular Weight647.29 g/mol
Exact Mass646.27
IUPAC Name(4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one
SMILESCCn1nnc2c(Cl)c([C@@H](CC(=O)N3C(=O)OC[C@H]3Cc3ccccc3)c3ccc(C)c(CO[Si](C)(C)C(C)(C)C)c3)ccc21
InChIInChI=1S/C35H43ClN4O4Si/c1-8-39-30-17-16-28(32(36)33(30)37-38-39)29(25-15-14-23(2)26(19-25)21-44-45(6,7)35(3,4)5)20-31(41)40-27(22-43-34(40)42)18-24-12-10-9-11-13-24/h9-17,19,27,29H,8,18,20-22H2,1-7H3/t27-,29+/m1/s1
InChIKeyXSOUKPUFXZFJFK-PXJZQJOASA-N
XLogP8.05
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.29
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate
CID 140880650
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
4-benzyl-3-[(2R,3S)-3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135149372
(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[3,4-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135149466
(4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135123581
(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135149543
(4R)-4-benzyl-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexanoyl]-1,3-oxazolidin-2-one
CID 72723548
(4S)-4-benzyl-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]furan-2-yl]-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 15812717
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
(4S)-4-benzyl-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one
CID 131746618
(4R)-4-benzyl-3-(4-methyl-3-phenylpentanoyl)-1,3-oxazolidin-2-one
CID 100948287
(2R,3R,4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentanal
CID 101354502

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one (CID 140880660) is (4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one is CCn1nnc2c(Cl)c([C@@H](CC(=O)N3C(=O)OC[C@H]3Cc3ccccc3)c3ccc(C)c(CO[Si](C)(C)C(C)(C)C)c3)ccc21.
What is the InChIKey of (4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is XSOUKPUFXZFJFK-PXJZQJOASA-N. The full InChI is InChI=1S/C35H43ClN4O4Si/c1-8-39-30-17-16-28(32(36)33(30)37-38-39)29(25-15-14-23(2)26(19-25)21-44-45(6,7)35(3,4)5)20-31(41)40-27(22-43-34(40)42)18-24-12-10-9-11-13-24/h9-17,19,27,29H,8,18,20-22H2,1-7H3/t27-,29+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 647.29 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 140880660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).