(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide

C27H28N4O3 — CID 157290882

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N4O3/c1-2-29-26(33)25-22(15-18-13-14-30-23(28)16-18)27(34)31(25)24(32)17-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,16,21-22,25H,2,15,17H2,1H3,(H2,28,30)(H,29,33)/t22-,25+/m1/s1
InChIKeyBAUDFBNOFVYKIO-RDGATRHJSA-N
MW456.55 g/mol
LogP2.92
Rot. Bonds8

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide (PubChem CID 157290882) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide
PubChem CID157290882
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N4O3/c1-2-29-26(33)25-22(15-18-13-14-30-23(28)16-18)27(34)31(25)24(32)17-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,16,21-22,25H,2,15,17H2,1H3,(H2,28,30)(H,29,33)/t22-,25+/m1/s1
InChIKeyBAUDFBNOFVYKIO-RDGATRHJSA-N
XLogP2.92
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate
CID 147920892
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696
(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(2,2-diphenylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 138546249
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyridin-2-ylbutanoyl]azetidine-2-carboxylic acid
CID 148520362
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide
CID 161002981
(2R,3S)-3-[(2-amino-4-pyridinyl)methyl]-N-benzhydryl-2-methylsulfonyl-4-oxoazetidine-1-carboxamide
CID 118303472
(3R,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(methoxymethyl)-1-[(3S)-3-phenylbutanoyl]azetidin-2-one
CID 148786590
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide
CID 159908324
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
(3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1-pyridin-4-ylpropyl)azetidine-1,2-dicarboxamide
CID 142386730
3-[(2-amino-4-pyridinyl)methyl]-2-(difluoromethyl)-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 123223617
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide
CID 139402855

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide (CID 157290882) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide is CCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide?
The InChIKey is BAUDFBNOFVYKIO-RDGATRHJSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-2-29-26(33)25-22(15-18-13-14-30-23(28)16-18)27(34)31(25)24(32)17-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,16,21-22,25H,2,15,17H2,1H3,(H2,28,30)(H,29,33)/t22-,25+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-N-ethyl-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 157290882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).