(2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

C35H37F2N5O9 — CID 118292081

IUPAC(2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(C[C@H]2C(=O)N(C(=O)N[C@H](C)c3ccc4c(c3)OC(F)(F)O4)[C@]2(Cc2ccccc2)C(=O)O)ccn1
InChIInChI=1S/C35H37F2N5O9/c1-19(23-11-12-25-26(17-23)50-35(36,37)49-25)39-31(47)42-29(44)24(34(42,30(45)46)18-21-9-7-6-8-10-21)15-22-13-14-38-27(16-22)41-28(43)20(2)40-32(48)51-33(3,4)5/h6-14,16-17,19-20,24H,15,18H2,1-5H3,(H,39,47)(H,40,48)(H,45,46)(H,38,41,43)/t19-,20+,24+,34+/m1/s1
InChIKeyFNKXTOBTXMCMDN-UTTAMOAPSA-N
MW709.70 g/mol
LogP4.79
Rot. Bonds10

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

(2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118292081) has the molecular formula C35H37F2N5O9 and a molecular weight of 709.70 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118292081
Molecular FormulaC35H37F2N5O9
Molecular Weight709.70 g/mol
Exact Mass709.26
IUPAC Name(2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(C[C@H]2C(=O)N(C(=O)N[C@H](C)c3ccc4c(c3)OC(F)(F)O4)[C@]2(Cc2ccccc2)C(=O)O)ccn1
InChIInChI=1S/C35H37F2N5O9/c1-19(23-11-12-25-26(17-23)50-35(36,37)49-25)39-31(47)42-29(44)24(34(42,30(45)46)18-21-9-7-6-8-10-21)15-22-13-14-38-27(16-22)41-28(43)20(2)40-32(48)51-33(3,4)5/h6-14,16-17,19-20,24H,15,18H2,1-5H3,(H,39,47)(H,40,48)(H,45,46)(H,38,41,43)/t19-,20+,24+,34+/m1/s1
InChIKeyFNKXTOBTXMCMDN-UTTAMOAPSA-N
XLogP4.79
TPSA185.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.70
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-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)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 118292081) is (2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(C[C@H]2C(=O)N(C(=O)N[C@H](C)c3ccc4c(c3)OC(F)(F)O4)[C@]2(Cc2ccccc2)C(=O)O)ccn1.
What is the InChIKey of (2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is FNKXTOBTXMCMDN-UTTAMOAPSA-N. The full InChI is InChI=1S/C35H37F2N5O9/c1-19(23-11-12-25-26(17-23)50-35(36,37)49-25)39-31(47)42-29(44)24(34(42,30(45)46)18-21-9-7-6-8-10-21)15-22-13-14-38-27(16-22)41-28(43)20(2)40-32(48)51-33(3,4)5/h6-14,16-17,19-20,24H,15,18H2,1-5H3,(H,39,47)(H,40,48)(H,45,46)(H,38,41,43)/t19-,20+,24+,34+/m1/s1.
What are the key properties of (2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 709.70 g/mol, XLogP of 4.79, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118292081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).