(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide

C27H29N5O3 — CID 161002981

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide
SMILESCC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccccc1)c1ccncc1
InChIInChI=1S/C27H29N5O3/c1-3-19(20-10-12-29-13-11-20)17-24(33)32-25(27(35)31(2)21-7-5-4-6-8-21)22(26(32)34)15-18-9-14-30-23(28)16-18/h4-14,16,19,22,25H,3,15,17H2,1-2H3,(H2,28,30)/t19-,22+,25-/m0/s1
InChIKeyTWCZRWQXKMSDJV-SWHJIRTISA-N
MW471.56 g/mol
LogP3.20
Rot. Bonds8

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide (PubChem CID 161002981) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide
PubChem CID161002981
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide
SMILESCC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccccc1)c1ccncc1
InChIInChI=1S/C27H29N5O3/c1-3-19(20-10-12-29-13-11-20)17-24(33)32-25(27(35)31(2)21-7-5-4-6-8-21)22(26(32)34)15-18-9-14-30-23(28)16-18/h4-14,16,19,22,25H,3,15,17H2,1-2H3,(H2,28,30)/t19-,22+,25-/m0/s1
InChIKeyTWCZRWQXKMSDJV-SWHJIRTISA-N
XLogP3.20
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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]-N-methyl-N-(1-methylimidazol-2-yl)-4-oxo-1-[(3S)-3-(3,4,5-trifluorophenyl)pentanoyl]azetidine-2-carboxamide
CID 157154470
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide
CID 158128052
(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
(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)-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
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-[(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-[(1R)-1-(2,5-dichlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
CID 135169025
(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
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,5-difluorophenyl)propyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
CID 135169023

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide?
The IUPAC name of (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) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide is CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccccc1)c1ccncc1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide?
The InChIKey is TWCZRWQXKMSDJV-SWHJIRTISA-N. The full InChI is InChI=1S/C27H29N5O3/c1-3-19(20-10-12-29-13-11-20)17-24(33)32-25(27(35)31(2)21-7-5-4-6-8-21)22(26(32)34)15-18-9-14-30-23(28)16-18/h4-14,16,19,22,25H,3,15,17H2,1-2H3,(H2,28,30)/t19-,22+,25-/m0/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-4-oxo-N-phenyl-1-[(3S)-3-pyridin-4-ylpentanoyl]azetidine-2-carboxamide is sourced from PubChem (CID 161002981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).