(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide

C27H31F2N7O3 — CID 156524348

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 156524348) has the molecular formula C27H31F2N7O3 and a molecular weight of 539.59 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 156524348
• Molecular Formula: C27H31F2N7O3
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.25
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccc(C)c(F)c1F
• InChI: InChI=1S/C27H31F2N7O3/c1-5-6-19(17-8-7-15(2)21(28)22(17)29)33-27(39)36-23(25(38)35(4)26-32-11-12-34(26)3)18(24(36)37)13-16-9-10-31-20(30)14-16/h7-12,14,18-19,23H,5-6,13H2,1-4H3,(H2,30,31)(H,33,39)/t18-,19-,23+/m1/s1
• InChIKey: MRJRBZDCMQCRPO-PWHSHALESA-N
• XLogP: 3.27
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	3.27
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-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 156524348) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-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-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccc(C)c(F)c1F.

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

The InChIKey is MRJRBZDCMQCRPO-PWHSHALESA-N. The full InChI is InChI=1S/C27H31F2N7O3/c1-5-6-19(17-8-7-15(2)21(28)22(17)29)33-27(39)36-23(25(38)35(4)26-32-11-12-34(26)3)18(24(36)37)13-16-9-10-31-20(30)14-16/h7-12,14,18-19,23H,5-6,13H2,1-4H3,(H2,30,31)(H,33,39)/t18-,19-,23+/m1/s1.

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,3-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 539.59 g/mol, XLogP of 3.27, 8 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-difluoro-4-methylphenyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 156524348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).