(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide

C26H30N6O3 — CID 159908324

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide
SMILESCC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1ccccc1
InChIInChI=1S/C26H30N6O3/c1-4-18(19-8-6-5-7-9-19)14-23(33)32-24(26(35)31(3)20-15-29-30(2)16-20)21(25(32)34)12-17-10-11-28-22(27)13-17/h5-11,13,15-16,18,21,24H,4,12,14H2,1-3H3,(H2,27,28)/t18-,21+,24-/m0/s1
InChIKeyNYAFWVVHETWWGL-VNZMSGEBSA-N
MW474.57 g/mol
LogP2.54
Rot. Bonds8

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide (PubChem CID 159908324) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide
PubChem CID159908324
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide
SMILESCC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1ccccc1
InChIInChI=1S/C26H30N6O3/c1-4-18(19-8-6-5-7-9-19)14-23(33)32-24(26(35)31(3)20-15-29-30(2)16-20)21(25(32)34)12-17-10-11-28-22(27)13-17/h5-11,13,15-16,18,21,24H,4,12,14H2,1-3H3,(H2,27,28)/t18-,21+,24-/m0/s1
InChIKeyNYAFWVVHETWWGL-VNZMSGEBSA-N
XLogP2.54
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide?
The IUPAC name of (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) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide is CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cnn(C)c1)c1ccccc1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide?
The InChIKey is NYAFWVVHETWWGL-VNZMSGEBSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-4-18(19-8-6-5-7-9-19)14-23(33)32-24(26(35)31(3)20-15-29-30(2)16-20)21(25(32)34)12-17-10-11-28-22(27)13-17/h5-11,13,15-16,18,21,24H,4,12,14H2,1-3H3,(H2,27,28)/t18-,21+,24-/m0/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylpyrazol-4-yl)-4-oxo-1-[(3S)-3-phenylpentanoyl]azetidine-2-carboxamide is sourced from PubChem (CID 159908324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).