[2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate

C35H43ClN4O9S — CID 54257213

IUPAC[2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate
SMILESCN(C)C(CCl)=C(C(=O)OCOC(=O)C(C)(C)C)N1C(=O)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C1SC(=O)c1ccccc1
InChIInChI=1S/C35H43ClN4O9S/c1-34(2,3)32(45)48-20-47-30(43)26(23(19-36)39(7)8)40-28(42)25(29(40)50-31(44)22-17-13-10-14-18-22)37-27(41)24(21-15-11-9-12-16-21)38-33(46)49-35(4,5)6/h9-18,24-25,29H,19-20H2,1-8H3,(H,37,41)(H,38,46)/t24-,25?,29?/m0/s1
InChIKeyRAXPYRZMGFSKAP-KOKAMKNVSA-N
MW731.27 g/mol
LogP4.58
Rot. Bonds12

About [2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate

[2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 54257213) has the molecular formula C35H43ClN4O9S and a molecular weight of 731.27 g/mol. Its IUPAC name is [2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID54257213
Molecular FormulaC35H43ClN4O9S
Molecular Weight731.27 g/mol
Exact Mass730.24
IUPAC Name[2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate
SMILESCN(C)C(CCl)=C(C(=O)OCOC(=O)C(C)(C)C)N1C(=O)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C1SC(=O)c1ccccc1
InChIInChI=1S/C35H43ClN4O9S/c1-34(2,3)32(45)48-20-47-30(43)26(23(19-36)39(7)8)40-28(42)25(29(40)50-31(44)22-17-13-10-14-18-22)37-27(41)24(21-15-11-9-12-16-21)38-33(46)49-35(4,5)6/h9-18,24-25,29H,19-20H2,1-8H3,(H,37,41)(H,38,46)/t24-,25?,29?/m0/s1
InChIKeyRAXPYRZMGFSKAP-KOKAMKNVSA-N
XLogP4.58
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.27
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoyloxymethyl (6R)-3-bromo-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70511891
benzhydryl (E)-3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]but-2-enoate
CID 70558045
(6S,7S)-3-chloro-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820528
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
tert-butyl N-[2-(2-methylpentan-3-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 143420982
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
(6R)-3-(2-methylpropanoyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70635162

Frequently Asked Questions

What is the IUPAC name of [2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate (CID 54257213) is [2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate is CN(C)C(CCl)=C(C(=O)OCOC(=O)C(C)(C)C)N1C(=O)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C1SC(=O)c1ccccc1.
What is the InChIKey of [2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is RAXPYRZMGFSKAP-KOKAMKNVSA-N. The full InChI is InChI=1S/C35H43ClN4O9S/c1-34(2,3)32(45)48-20-47-30(43)26(23(19-36)39(7)8)40-28(42)25(29(40)50-31(44)22-17-13-10-14-18-22)37-27(41)24(21-15-11-9-12-16-21)38-33(46)49-35(4,5)6/h9-18,24-25,29H,19-20H2,1-8H3,(H,37,41)(H,38,46)/t24-,25?,29?/m0/s1.
What are the key properties of [2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate?
[2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 731.27 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-benzoylsulfanyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]-4-chloro-3-(dimethylamino)but-2-enoyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54257213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).