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

C29H32N2O3 — CID 10344050

IUPACbenzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
SMILESCC[C@H]1[C@H](Cc2ccccc2)C(=O)N([C@@H](C)c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H32N2O3/c1-3-27-26(19-23-13-7-4-8-14-23)28(32)30(22(2)25-17-11-6-12-18-25)21-31(27)29(33)34-20-24-15-9-5-10-16-24/h4-18,22,26-27H,3,19-21H2,1-2H3/t22-,26-,27-/m0/s1
InChIKeyKAQHTZOCWQZHRU-CAVYSCNFSA-N
MW456.59 g/mol
LogP5.82
Rot. Bonds7

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

benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate (PubChem CID 10344050) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
PubChem CID10344050
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Namebenzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
SMILESCC[C@H]1[C@H](Cc2ccccc2)C(=O)N([C@@H](C)c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H32N2O3/c1-3-27-26(19-23-13-7-4-8-14-23)28(32)30(22(2)25-17-11-6-12-18-25)21-31(27)29(33)34-20-24-15-9-5-10-16-24/h4-18,22,26-27H,3,19-21H2,1-2H3/t22-,26-,27-/m0/s1
InChIKeyKAQHTZOCWQZHRU-CAVYSCNFSA-N
XLogP5.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

benzyl (5S,6S)-5-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-6-propyl-1,3-diazinane-1-carboxylate
CID 10047058
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)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70543546
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid
CID 54372025
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The IUPAC name of benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate (CID 10344050) is benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate.
What is the SMILES notation for benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The canonical SMILES for benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate is CC[C@H]1[C@H](Cc2ccccc2)C(=O)N([C@@H](C)c2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
The InChIKey is KAQHTZOCWQZHRU-CAVYSCNFSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-3-27-26(19-23-13-7-4-8-14-23)28(32)30(22(2)25-17-11-6-12-18-25)21-31(27)29(33)34-20-24-15-9-5-10-16-24/h4-18,22,26-27H,3,19-21H2,1-2H3/t22-,26-,27-/m0/s1.
What are the key properties of benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate?
benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate has a molecular weight of 456.59 g/mol, XLogP of 5.82, 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-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 10344050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).