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

C28H30F2N4O10 — CID 118292042

IUPAC(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)[C@@H](Cc2ccnc(NC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C28H30F2N4O10/c1-5-27(24(37)38)18(10-16-8-9-31-21(11-16)33-26(40)42-13-41-23(36)14(2)3)22(35)34(27)25(39)32-15(4)17-6-7-19-20(12-17)44-28(29,30)43-19/h6-9,11-12,14-15,18H,5,10,13H2,1-4H3,(H,32,39)(H,37,38)(H,31,33,40)/t15-,18+,27+/m1/s1
InChIKeyAKKPPEJJJXYLTN-SICZQGKRSA-N
MW620.56 g/mol
LogP3.81
Rot. Bonds10

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

(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118292042) has the molecular formula C28H30F2N4O10 and a molecular weight of 620.56 g/mol. Its IUPAC name is (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118292042
Molecular FormulaC28H30F2N4O10
Molecular Weight620.56 g/mol
Exact Mass620.19
IUPAC Name(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)[C@@H](Cc2ccnc(NC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C28H30F2N4O10/c1-5-27(24(37)38)18(10-16-8-9-31-21(11-16)33-26(40)42-13-41-23(36)14(2)3)22(35)34(27)25(39)32-15(4)17-6-7-19-20(12-17)44-28(29,30)43-19/h6-9,11-12,14-15,18H,5,10,13H2,1-4H3,(H,32,39)(H,37,38)(H,31,33,40)/t15-,18+,27+/m1/s1
InChIKeyAKKPPEJJJXYLTN-SICZQGKRSA-N
XLogP3.81
TPSA182.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.56
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 118292042) is (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is CC[C@@]1(C(=O)O)[C@@H](Cc2ccnc(NC(=O)OCOC(=O)C(C)C)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is AKKPPEJJJXYLTN-SICZQGKRSA-N. The full InChI is InChI=1S/C28H30F2N4O10/c1-5-27(24(37)38)18(10-16-8-9-31-21(11-16)33-26(40)42-13-41-23(36)14(2)3)22(35)34(27)25(39)32-15(4)17-6-7-19-20(12-17)44-28(29,30)43-19/h6-9,11-12,14-15,18H,5,10,13H2,1-4H3,(H,32,39)(H,37,38)(H,31,33,40)/t15-,18+,27+/m1/s1.
What are the key properties of (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 620.56 g/mol, XLogP of 3.81, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-ethyl-3-[[2-(2-methylpropanoyloxymethoxycarbonylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118292042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).