(2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid

C25H24N4O4 — CID 118299484

IUPAC(2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
SMILESNc1cc(CC[C@H]2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C25H24N4O4/c26-20-15-16(13-14-27-20)11-12-19-22(24(31)32)29(23(19)30)25(33)28-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,13-15,19,21-22H,11-12H2,(H2,26,27)(H,28,33)(H,31,32)/t19-,22+/m1/s1
InChIKeyUAQFRUYAHBPDQU-KNQAVFIVSA-N
MW444.49 g/mol
LogP3.01
Rot. Bonds7

About (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299484) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID118299484
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name(2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
SMILESNc1cc(CC[C@H]2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C25H24N4O4/c26-20-15-16(13-14-27-20)11-12-19-22(24(31)32)29(23(19)30)25(33)28-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,13-15,19,21-22H,11-12H2,(H2,26,27)(H,28,33)(H,31,32)/t19-,22+/m1/s1
InChIKeyUAQFRUYAHBPDQU-KNQAVFIVSA-N
XLogP3.01
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696
(2S,3R)-1-(benzhydrylcarbamoyl)-3-[2-(3-chlorophenyl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 118299490
(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(2,2-diphenylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 138546249
(2R,3S)-3-[(2-amino-4-pyridinyl)methyl]-N-benzhydryl-2-methylsulfonyl-4-oxoazetidine-1-carboxamide
CID 118303472
3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(1-quinolin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid
CID 123522732
3-[2-(2-amino-2,3-dihydro-1,3-thiazol-5-yl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 174178764
(2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-pyrimidin-5-ylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 126555424
3-[(2-amino-4-pyridinyl)methyl]-1-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123511480
(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
3-[(2-amino-4-pyridinyl)methyl]-1-(1-isoquinolin-4-ylethylcarbamoyl)-4-oxoazetidine-2-carboxylic acid
CID 123788534
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid (CID 118299484) is (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid is Nc1cc(CC[C@H]2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)[C@@H]2C(=O)O)ccn1.
What is the InChIKey of (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is UAQFRUYAHBPDQU-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-20-15-16(13-14-27-20)11-12-19-22(24(31)32)29(23(19)30)25(33)28-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,13-15,19,21-22H,11-12H2,(H2,26,27)(H,28,33)(H,31,32)/t19-,22+/m1/s1.
What are the key properties of (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-(2-amino-4-pyridinyl)ethyl]-1-(benzhydrylcarbamoyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).