(2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide

C27H33N7O3 — CID 139403176

About (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide

(2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide (PubChem CID 139403176) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide
• PubChem CID: 139403176
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(NC)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccccc1
• InChI: InChI=1S/C27H33N7O3/c1-6-21(19-10-8-7-9-11-19)31-27(37)34-23(25(36)33(5)26-29-12-13-32(26)4)20(24(34)35)15-18-14-17(2)30-22(16-18)28-3/h7-14,16,20-21,23H,6,15H2,1-5H3,(H,28,30)(H,31,37)/t20-,21-,23+/m1/s1
• InChIKey: OROKQTQQAHTRGY-XPNTWCBSSA-N
• XLogP: 3.06
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide (CID 139403176) is (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(NC)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccccc1.

What is the InChIKey of (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide?

The InChIKey is OROKQTQQAHTRGY-XPNTWCBSSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-6-21(19-10-8-7-9-11-19)31-27(37)34-23(25(36)33(5)26-29-12-13-32(26)4)20(24(34)35)15-18-14-17(2)30-22(16-18)28-3/h7-14,16,20-21,23H,6,15H2,1-5H3,(H,28,30)(H,31,37)/t20-,21-,23+/m1/s1.

What are the key properties of (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide?

(2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide has a molecular weight of 503.61 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-N-methyl-2-N-(1-methylimidazol-2-yl)-3-[[2-methyl-6-(methylamino)-4-pyridinyl]methyl]-4-oxo-1-N-[(1R)-1-phenylpropyl]azetidine-1,2-dicarboxamide is sourced from PubChem (CID 139403176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).