benzyl (2S,3R)-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-carboxylate

C35H37F2N5O9 — CID 118292080

IUPACbenzyl (2S,3R)-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-carboxylate
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@@H]2C(=O)OCc2ccccc2)ccn1
InChIInChI=1S/C35H37F2N5O9/c1-19(23-11-12-25-26(17-23)50-35(36,37)49-25)39-32(46)42-28(31(45)48-18-21-9-7-6-8-10-21)24(30(42)44)15-22-13-14-38-27(16-22)41-29(43)20(2)40-33(47)51-34(3,4)5/h6-14,16-17,19-20,24,28H,15,18H2,1-5H3,(H,39,46)(H,40,47)(H,38,41,43)/t19-,20+,24-,28+/m1/s1
InChIKeyCJEGLFURTSYVCT-SKNOTJSVSA-N
MW709.70 g/mol
LogP4.84
Rot. Bonds10

About benzyl (2S,3R)-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-carboxylate

benzyl (2S,3R)-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-carboxylate (PubChem CID 118292080) has the molecular formula C35H37F2N5O9 and a molecular weight of 709.70 g/mol. Its IUPAC name is benzyl (2S,3R)-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-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-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-carboxylate
PubChem CID118292080
Molecular FormulaC35H37F2N5O9
Molecular Weight709.70 g/mol
Exact Mass709.26
IUPAC Namebenzyl (2S,3R)-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-carboxylate
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@@H]2C(=O)OCc2ccccc2)ccn1
InChIInChI=1S/C35H37F2N5O9/c1-19(23-11-12-25-26(17-23)50-35(36,37)49-25)39-32(46)42-28(31(45)48-18-21-9-7-6-8-10-21)24(30(42)44)15-22-13-14-38-27(16-22)41-29(43)20(2)40-33(47)51-34(3,4)5/h6-14,16-17,19-20,24,28H,15,18H2,1-5H3,(H,39,46)(H,40,47)(H,38,41,43)/t19-,20+,24-,28+/m1/s1
InChIKeyCJEGLFURTSYVCT-SKNOTJSVSA-N
XLogP4.84
TPSA174.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.70
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl (2S,3R)-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-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-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-carboxylate?
The IUPAC name of benzyl (2S,3R)-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-carboxylate (CID 118292080) is benzyl (2S,3R)-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-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-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-carboxylate?
The canonical SMILES for benzyl (2S,3R)-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-carboxylate 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@@H]2C(=O)OCc2ccccc2)ccn1.
What is the InChIKey of benzyl (2S,3R)-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-carboxylate?
The InChIKey is CJEGLFURTSYVCT-SKNOTJSVSA-N. The full InChI is InChI=1S/C35H37F2N5O9/c1-19(23-11-12-25-26(17-23)50-35(36,37)49-25)39-32(46)42-28(31(45)48-18-21-9-7-6-8-10-21)24(30(42)44)15-22-13-14-38-27(16-22)41-29(43)20(2)40-33(47)51-34(3,4)5/h6-14,16-17,19-20,24,28H,15,18H2,1-5H3,(H,39,46)(H,40,47)(H,38,41,43)/t19-,20+,24-,28+/m1/s1.
What are the key properties of benzyl (2S,3R)-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-carboxylate?
benzyl (2S,3R)-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-carboxylate has a molecular weight of 709.70 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-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-carboxylate is sourced from PubChem (CID 118292080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).