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

C24H27N7O3S — CID 139402996

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

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,4-thiadiazol-2-yl)azetidine-1,2-dicarboxamide (PubChem CID 139402996) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,4-thiadiazol-2-yl)azetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,4-thiadiazol-2-yl)azetidine-1,2-dicarboxamide
• PubChem CID: 139402996
• Molecular Formula: C24H27N7O3S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.19
• IUPAC Name: (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,4-thiadiazol-2-yl)azetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1nncs1)c1ccccc1
• InChI: InChI=1S/C24H27N7O3S/c1-4-18(16-8-6-5-7-9-16)28-23(34)31-20(22(33)30(3)24-29-26-13-35-24)17(21(31)32)11-15-10-14(2)27-19(25)12-15/h5-10,12-13,17-18,20H,4,11H2,1-3H3,(H2,25,27)(H,28,34)/t17-,18-,20+/m1/s1
• InChIKey: ZOFKFOZEVMXKEW-GGPKGHCWSA-N
• XLogP: 2.72
• TPSA: 134.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,4-thiadiazol-2-yl)azetidine-1,2-dicarboxamide (CID 139402996) is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,4-thiadiazol-2-yl)azetidine-1,2-dicarboxamide.

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

The canonical SMILES for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,4-thiadiazol-2-yl)azetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1nncs1)c1ccccc1.

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

The InChIKey is ZOFKFOZEVMXKEW-GGPKGHCWSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-4-18(16-8-6-5-7-9-16)28-23(34)31-20(22(33)30(3)24-29-26-13-35-24)17(21(31)32)11-15-10-14(2)27-19(25)12-15/h5-10,12-13,17-18,20H,4,11H2,1-3H3,(H2,25,27)(H,28,34)/t17-,18-,20+/m1/s1.

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

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,4-thiadiazol-2-yl)azetidine-1,2-dicarboxamide has a molecular weight of 493.59 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-4-oxo-1-N-[(1R)-1-phenylpropyl]-2-N-(1,3,4-thiadiazol-2-yl)azetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).