benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C34H38N4O3 — CID 89391870

IUPACbenzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C(C)[C@@H](NC[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1)c1nc(-c2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C34H38N4O3/c1-25(2)31(32-36-30(28-18-12-7-13-19-28)23-37(32)21-26-14-8-5-9-15-26)35-20-29-22-38(34(3,4)41-29)33(39)40-24-27-16-10-6-11-17-27/h5-19,23,29,31,35H,1,20-22,24H2,2-4H3/t29-,31-/m1/s1
InChIKeyUIZCGQJQDUUCBL-BVRKHOPBSA-N
MW550.70 g/mol
LogP6.58
Rot. Bonds10

About benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 89391870) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID89391870
Molecular FormulaC34H38N4O3
Molecular Weight550.70 g/mol
Exact Mass550.29
IUPAC Namebenzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C(C)[C@@H](NC[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1)c1nc(-c2ccccc2)cn1Cc1ccccc1
InChIInChI=1S/C34H38N4O3/c1-25(2)31(32-36-30(28-18-12-7-13-19-28)23-37(32)21-26-14-8-5-9-15-26)35-20-29-22-38(34(3,4)41-29)33(39)40-24-27-16-10-6-11-17-27/h5-19,23,29,31,35H,1,20-22,24H2,2-4H3/t29-,31-/m1/s1
InChIKeyUIZCGQJQDUUCBL-BVRKHOPBSA-N
XLogP6.58
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

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CID 71605686
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CID 90178815
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
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CID 67230021
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
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CID 178029829
N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76616019
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CID 97353124
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CID 99564646
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 89391870) is benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C(C)[C@@H](NC[C@@H]1CN(C(=O)OCc2ccccc2)C(C)(C)O1)c1nc(-c2ccccc2)cn1Cc1ccccc1.
What is the InChIKey of benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UIZCGQJQDUUCBL-BVRKHOPBSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-25(2)31(32-36-30(28-18-12-7-13-19-28)23-37(32)21-26-14-8-5-9-15-26)35-20-29-22-38(34(3,4)41-29)33(39)40-24-27-16-10-6-11-17-27/h5-19,23,29,31,35H,1,20-22,24H2,2-4H3/t29-,31-/m1/s1.
What are the key properties of benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-5-[[[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2-methylprop-2-enyl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 89391870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).