benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H25N3O6S — CID 10346121

IUPACbenzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H25N3O6S/c30-23(28-22-24(31)29-25(22)36(33,34)20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)27-26(32)35-17-19-12-6-2-7-13-19/h1-15,21-22,25H,16-17H2,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,25-/m0/s1
InChIKeyJICMCJAFBMCIIX-FBLLAGFSSA-N
MW507.57 g/mol
LogP1.94
Rot. Bonds9

About benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10346121) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10346121
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H25N3O6S/c30-23(28-22-24(31)29-25(22)36(33,34)20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)27-26(32)35-17-19-12-6-2-7-13-19/h1-15,21-22,25H,16-17H2,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,25-/m0/s1
InChIKeyJICMCJAFBMCIIX-FBLLAGFSSA-N
XLogP1.94
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10346121) is benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1S(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is JICMCJAFBMCIIX-FBLLAGFSSA-N. The full InChI is InChI=1S/C26H25N3O6S/c30-23(28-22-24(31)29-25(22)36(33,34)20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)27-26(32)35-17-19-12-6-2-7-13-19/h1-15,21-22,25H,16-17H2,(H,27,32)(H,28,30)(H,29,31)/t21-,22+,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 507.57 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S,3R)-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10346121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).