(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide

C26H39N7O3 — CID 139402759

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139402759) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 139402759
• Molecular Formula: C26H39N7O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.31
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CCCCCCCC(CC)NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccnn1C
• InChI: InChI=1S/C26H39N7O3/c1-5-7-8-9-10-11-19(6-2)30-26(36)33-23(25(35)31(3)22-13-15-29-32(22)4)20(24(33)34)16-18-12-14-28-21(27)17-18/h12-15,17,19-20,23H,5-11,16H2,1-4H3,(H2,27,28)(H,30,36)/t19?,20-,23+/m1/s1
• InChIKey: XUYNAZHYVDSDFB-WJJSNJRJSA-N
• XLogP: 3.28
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139402759) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is CCCCCCCC(CC)NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccnn1C.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?

The InChIKey is XUYNAZHYVDSDFB-WJJSNJRJSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-5-7-8-9-10-11-19(6-2)30-26(36)33-23(25(35)31(3)22-13-15-29-32(22)4)20(24(33)34)16-18-12-14-28-21(27)17-18/h12-15,17,19-20,23H,5-11,16H2,1-4H3,(H2,27,28)(H,30,36)/t19?,20-,23+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 497.64 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 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]-1-N-decan-3-yl-2-N-methyl-2-N-(2-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).