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

C27H28F5N5O9 — CID 118291925

IUPAC(2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@@]1(C(=O)O)[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
InChIInChI=1S/C25H27F2N5O7.C2HF3O2/c1-4-24(22(35)36)16(9-14-7-8-29-19(10-14)31-20(33)12(2)28)21(34)32(24)23(37)30-13(3)15-5-6-17-18(11-15)39-25(26,27)38-17;3-2(4,5)1(6)7/h5-8,10-13,16H,4,9,28H2,1-3H3,(H,30,37)(H,35,36)(H,29,31,33);(H,6,7)/t12-,13+,16-,24-;/m0./s1
InChIKeyZDJNESZURAOAMO-ZYMRUALSSA-N
MW661.54 g/mol
LogP3.03
Rot. Bonds8

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

(2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118291925) has the molecular formula C27H28F5N5O9 and a molecular weight of 661.54 g/mol. Its IUPAC name is (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118291925
Molecular FormulaC27H28F5N5O9
Molecular Weight661.54 g/mol
Exact Mass661.18
IUPAC Name(2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@@]1(C(=O)O)[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
InChIInChI=1S/C25H27F2N5O7.C2HF3O2/c1-4-24(22(35)36)16(9-14-7-8-29-19(10-14)31-20(33)12(2)28)21(34)32(24)23(37)30-13(3)15-5-6-17-18(11-15)39-25(26,27)38-17;3-2(4,5)1(6)7/h5-8,10-13,16H,4,9,28H2,1-3H3,(H,30,37)(H,35,36)(H,29,31,33);(H,6,7)/t12-,13+,16-,24-;/m0./s1
InChIKeyZDJNESZURAOAMO-ZYMRUALSSA-N
XLogP3.03
TPSA210.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.54
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118291925) is (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC[C@@]1(C(=O)O)[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 (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZDJNESZURAOAMO-ZYMRUALSSA-N. The full InChI is InChI=1S/C25H27F2N5O7.C2HF3O2/c1-4-24(22(35)36)16(9-14-7-8-29-19(10-14)31-20(33)12(2)28)21(34)32(24)23(37)30-13(3)15-5-6-17-18(11-15)39-25(26,27)38-17;3-2(4,5)1(6)7/h5-8,10-13,16H,4,9,28H2,1-3H3,(H,30,37)(H,35,36)(H,29,31,33);(H,6,7)/t12-,13+,16-,24-;/m0./s1.
What are the key properties of (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 661.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118291925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).