benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

C26H26N4O4 — CID 126557070

IUPACbenzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESC[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N4O4/c1-17(20-10-6-3-7-11-20)29-26(33)30-23(25(32)34-16-18-8-4-2-5-9-18)21(24(30)31)14-19-12-13-28-22(27)15-19/h2-13,15,17,21,23H,14,16H2,1H3,(H2,27,28)(H,29,33)/t17-,21?,23+/m1/s1
InChIKeyUZEOMFGIYKUHPH-JKVSBJAMSA-N
MW458.52 g/mol
LogP3.25
Rot. Bonds7

About benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (PubChem CID 126557070) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
PubChem CID126557070
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Namebenzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESC[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N4O4/c1-17(20-10-6-3-7-11-20)29-26(33)30-23(25(32)34-16-18-8-4-2-5-9-18)21(24(30)31)14-19-12-13-28-22(27)15-19/h2-13,15,17,21,23H,14,16H2,1H3,(H2,27,28)(H,29,33)/t17-,21?,23+/m1/s1
InChIKeyUZEOMFGIYKUHPH-JKVSBJAMSA-N
XLogP3.25
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 87511612
(2R,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-(methoxyamino)-4-oxo-N-[(1R)-1-phenylethyl]azetidine-1-carboxamide
CID 138546217
3-[(2-amino-4-pyridinyl)methyl]-2-(difluoromethyl)-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123223617
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123511480
(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 126555424
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 91167581
3-[(2-amino-4-pyridinyl)methyl]-2-methanimidoyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123823658
3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
CID 123522732
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-2-oxo-N-[(1R)-1-phenylethyl]-4-(2H-tetrazol-5-yl)azetidine-1-carboxamide
CID 118300319
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299513
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(3,4-difluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123384202

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The IUPAC name of benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (CID 126557070) is benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is C[C@@H](NC(=O)N1C(=O)C(Cc2ccnc(N)c2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The InChIKey is UZEOMFGIYKUHPH-JKVSBJAMSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-17(20-10-6-3-7-11-20)29-26(33)30-23(25(32)34-16-18-8-4-2-5-9-18)21(24(30)31)14-19-12-13-28-22(27)15-19/h2-13,15,17,21,23H,14,16H2,1H3,(H2,27,28)(H,29,33)/t17-,21?,23+/m1/s1.
What are the key properties of benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is sourced from PubChem (CID 126557070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).