benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate

C25H32N2O3 — CID 10047058

IUPACbenzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate
SMILESCCC[C@H]1[C@H](CC)C(=O)N([C@@H](C)c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O3/c1-4-12-23-22(5-2)24(28)26(19(3)21-15-10-7-11-16-21)18-27(23)25(29)30-17-20-13-8-6-9-14-20/h6-11,13-16,19,22-23H,4-5,12,17-18H2,1-3H3/t19-,22-,23-/m0/s1
InChIKeyJDKCIDJAFORTIG-VJBMBRPKSA-N
MW408.54 g/mol
LogP5.38
Rot. Bonds7

About benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate

benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate (PubChem CID 10047058) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate
PubChem CID10047058
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Namebenzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate
SMILESCCC[C@H]1[C@H](CC)C(=O)N([C@@H](C)c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O3/c1-4-12-23-22(5-2)24(28)26(19(3)21-15-10-7-11-16-21)18-27(23)25(29)30-17-20-13-8-6-9-14-20/h6-11,13-16,19,22-23H,4-5,12,17-18H2,1-3H3/t19-,22-,23-/m0/s1
InChIKeyJDKCIDJAFORTIG-VJBMBRPKSA-N
XLogP5.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate with MolForge

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Related Compounds

benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10344050
benzyl (5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 11079116
benzyl (5S,6R)-5-bromo-6-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10550620
benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10024437
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70543546
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate?
The IUPAC name of benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate (CID 10047058) is benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate.
What is the SMILES notation for benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate?
The canonical SMILES for benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate is CCC[C@H]1[C@H](CC)C(=O)N([C@@H](C)c2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate?
The InChIKey is JDKCIDJAFORTIG-VJBMBRPKSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-4-12-23-22(5-2)24(28)26(19(3)21-15-10-7-11-16-21)18-27(23)25(29)30-17-20-13-8-6-9-14-20/h6-11,13-16,19,22-23H,4-5,12,17-18H2,1-3H3/t19-,22-,23-/m0/s1.
What are the key properties of benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate?
benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 10047058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).