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

C27H33N7O3 — CID 139402990

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139402990) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 139402990
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccn(C)n1)c1cccc(C)c1C
• InChI: InChI=1S/C27H33N7O3/c1-6-21(19-9-7-8-16(2)17(19)3)30-27(37)34-24(26(36)33(5)23-11-13-32(4)31-23)20(25(34)35)14-18-10-12-29-22(28)15-18/h7-13,15,20-21,24H,6,14H2,1-5H3,(H2,28,29)(H,30,37)/t20-,21-,24+/m1/s1
• InChIKey: QZCOGGJGZHZFGR-LGVFNWMJSA-N
• XLogP: 2.91
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139402990) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

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

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccn(C)n1)c1cccc(C)c1C.

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

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

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 503.61 g/mol, XLogP of 2.91, 7 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-[(1R)-1-(2,3-dimethylphenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).