(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide

C28H29N5O3 — CID 159175264

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
SMILESCN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](c1ccccc1)C1CC1)c1ccccc1
InChIInChI=1S/C28H29N5O3/c1-32(21-10-6-3-7-11-21)27(35)25-22(16-18-14-15-30-23(29)17-18)26(34)33(25)28(36)31-24(20-12-13-20)19-8-4-2-5-9-19/h2-11,14-15,17,20,22,24-25H,12-13,16H2,1H3,(H2,29,30)(H,31,36)/t22-,24+,25+/m1/s1
InChIKeyJSGZHUFFSUZUFG-VJTSUQJLSA-N
MW483.57 g/mol
LogP3.56
Rot. Bonds7

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide (PubChem CID 159175264) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
PubChem CID159175264
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
SMILESCN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](c1ccccc1)C1CC1)c1ccccc1
InChIInChI=1S/C28H29N5O3/c1-32(21-10-6-3-7-11-21)27(35)25-22(16-18-14-15-30-23(29)17-18)26(34)33(25)28(36)31-24(20-12-13-20)19-8-4-2-5-9-19/h2-11,14-15,17,20,22,24-25H,12-13,16H2,1H3,(H2,29,30)(H,31,36)/t22-,24+,25+/m1/s1
InChIKeyJSGZHUFFSUZUFG-VJTSUQJLSA-N
XLogP3.56
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide with MolForge

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Related Compounds

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 135168988
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[cyclopropyl(pyridin-3-yl)methyl]-2-N-methyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
CID 139580562
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 135169055
(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
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]azetidine-1,2-dicarboxamide
CID 135168980
(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
tert-butyl N-[4-[[(2S,3R)-1-[[(R)-cyclopropyl(phenyl)methyl]carbamoyl]-2-[methyl(pyridin-4-yl)carbamoyl]-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169221
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
CID 146184792
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide
CID 159497047
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
CID 118299696
3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-phenyl-1-N-(1-phenylpropyl)azetidine-1,2-dicarboxamide
CID 142386660
(2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-yl-1-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]azetidine-1,2-dicarboxamide
CID 135168957

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide (CID 159175264) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide is CN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](c1ccccc1)C1CC1)c1ccccc1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
The InChIKey is JSGZHUFFSUZUFG-VJTSUQJLSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-32(21-10-6-3-7-11-21)27(35)25-22(16-18-14-15-30-23(29)17-18)26(34)33(25)28(36)31-24(20-12-13-20)19-8-4-2-5-9-19/h2-11,14-15,17,20,22,24-25H,12-13,16H2,1H3,(H2,29,30)(H,31,36)/t22-,24+,25+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide has a molecular weight of 483.57 g/mol, XLogP of 3.56, 7 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-N-[(R)-cyclopropyl(phenyl)methyl]-2-N-methyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 159175264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).