ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid

C27H28F5N5O9 — CID 118291923

About ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid

ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 118291923) has the molecular formula C27H28F5N5O9 and a molecular weight of 661.54 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 118291923
• Molecular Formula: C27H28F5N5O9
• Molecular Weight: 661.54 g/mol
• Exact Mass: 661.18
• IUPAC Name: ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(NC(=O)[C@H](C)N)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27F2N5O7.C2HF3O2/c1-4-37-23(35)20-16(9-14-7-8-29-19(10-14)31-21(33)12(2)28)22(34)32(20)24(36)30-13(3)15-5-6-17-18(11-15)39-25(26,27)38-17;3-2(4,5)1(6)7/h5-8,10-13,16,20H,4,9,28H2,1-3H3,(H,30,36)(H,29,31,33);(H,6,7)/t12-,13+,16+,20-;/m0./s1
• InChIKey: MCTOFZFMWSNIKP-QFITWKRLSA-N
• XLogP: 2.73
• TPSA: 199.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.54
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 118291923) is ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(NC(=O)[C@H](C)N)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is MCTOFZFMWSNIKP-QFITWKRLSA-N. The full InChI is InChI=1S/C25H27F2N5O7.C2HF3O2/c1-4-37-23(35)20-16(9-14-7-8-29-19(10-14)31-21(33)12(2)28)22(34)32(20)24(36)30-13(3)15-5-6-17-18(11-15)39-25(26,27)38-17;3-2(4,5)1(6)7/h5-8,10-13,16,20H,4,9,28H2,1-3H3,(H,30,36)(H,29,31,33);(H,6,7)/t12-,13+,16+,20-;/m0./s1.

What are the key properties of ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid?

ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 661.54 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118291923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).