benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate

C26H30N2O4 — CID 5278793

IUPACbenzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CC(=O)N1C(C(=O)NCC1CCCCC1)c1ccccc1
InChIInChI=1S/C26H30N2O4/c29-23-16-22(26(31)32-18-20-12-6-2-7-13-20)28(23)24(21-14-8-3-9-15-21)25(30)27-17-19-10-4-1-5-11-19/h2-3,6-9,12-15,19,22,24H,1,4-5,10-11,16-18H2,(H,27,30)
InChIKeyHELMGFSLIAOCLN-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.77
Rot. Bonds8

About benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate

benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate (PubChem CID 5278793) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate
PubChem CID5278793
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Namebenzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CC(=O)N1C(C(=O)NCC1CCCCC1)c1ccccc1
InChIInChI=1S/C26H30N2O4/c29-23-16-22(26(31)32-18-20-12-6-2-7-13-20)28(23)24(21-14-8-3-9-15-21)25(30)27-17-19-10-4-1-5-11-19/h2-3,6-9,12-15,19,22,24H,1,4-5,10-11,16-18H2,(H,27,30)
InChIKeyHELMGFSLIAOCLN-UHFFFAOYSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
benzyl (2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetate
CID 23644905
Acetic acid (2S,3S)-3-((S)-2-benzyloxycarbonylamino-3-phenyl-propionylamino)-4-oxo-azetidin-2-yl ester
CID 15547238
[(S)-1-((2S,3S)-2-Isobutoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 18395048
[(S)-1-((2S,3S)-2-Butoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 44279823
benzyl (2S)-2-[[(2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 145979676
benzyl (2S)-2-[[(2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 145980635
benzyl (2S)-2-[[(2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 145980652
Benzoic acid (2S,3S)-3-((S)-2-benzyloxycarbonylamino-3-phenyl-propionylamino)-4-oxo-azetidin-2-yl ester
CID 44280152
3-Phenyl-propionic acid (2S,3S)-3-((S)-2-benzyloxycarbonylamino-3-phenyl-propionylamino)-4-oxo-azetidin-2-yl ester
CID 44280172
[(S)-1-(1-Benzyl-2,5-dioxo-piperidin-4-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 44332555

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate (CID 5278793) is benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate is O=C(OCc1ccccc1)C1CC(=O)N1C(C(=O)NCC1CCCCC1)c1ccccc1.
What is the InChIKey of benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is HELMGFSLIAOCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c29-23-16-22(26(31)32-18-20-12-6-2-7-13-20)28(23)24(21-14-8-3-9-15-21)25(30)27-17-19-10-4-1-5-11-19/h2-3,6-9,12-15,19,22,24H,1,4-5,10-11,16-18H2,(H,27,30).
What are the key properties of benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-(cyclohexylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 5278793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).