2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H25Cl3N2O6S — CID 54555336

IUPAC2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1C=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)[C@@H]2S1
InChIInChI=1S/C28H25Cl3N2O6S/c1-15-12-20(26(36)38-14-28(29,30)31)33-24(35)22(25(33)40-15)32-23(34)21(17-6-3-2-4-7-17)27(37)39-19-11-10-16-8-5-9-18(16)13-19/h2-4,6-7,10-13,15,21-22,25H,5,8-9,14H2,1H3,(H,32,34)/t15?,21?,22?,25-/m0/s1
InChIKeyZMTXKSHNMRADOW-XRFKCNDXSA-N
MW623.94 g/mol
LogP4.45
Rot. Bonds7

About 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54555336) has the molecular formula C28H25Cl3N2O6S and a molecular weight of 623.94 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54555336
Molecular FormulaC28H25Cl3N2O6S
Molecular Weight623.94 g/mol
Exact Mass622.05
IUPAC Name2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1C=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)[C@@H]2S1
InChIInChI=1S/C28H25Cl3N2O6S/c1-15-12-20(26(36)38-14-28(29,30)31)33-24(35)22(25(33)40-15)32-23(34)21(17-6-3-2-4-7-17)27(37)39-19-11-10-16-8-5-9-18(16)13-19/h2-4,6-7,10-13,15,21-22,25H,5,8-9,14H2,1H3,(H,32,34)/t15?,21?,22?,25-/m0/s1
InChIKeyZMTXKSHNMRADOW-XRFKCNDXSA-N
XLogP4.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.94
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(5S)-6-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22808712
2,2,2-trichloroethyl (6R)-7-[[2-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12834065
2,2,2-trichloroethyl (6R)-4-methyl-8-oxo-7-(propanethioylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131711257
2,2,2-trichloroethyl (6R)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12834050
N,N-diethylethanamine;(5S)-6-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70560430
benzhydryl (6R)-4-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154502710
2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 150439226
3-(acetyloxymethyl)-7-[[2-[4-(azidomethyl)phenyl]-3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22767767
(6R)-7-[[2-(1-cyclopropylethoxycarbonylamino)-2-phenylacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834006
(6R)-7-[(2-azido-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12834149
(6R)-4-methyl-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70527403
(6R)-7-[[2-(2-formylphenyl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411635

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54555336) is 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1C=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=O)C(NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)[C@@H]2S1.
What is the InChIKey of 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZMTXKSHNMRADOW-XRFKCNDXSA-N. The full InChI is InChI=1S/C28H25Cl3N2O6S/c1-15-12-20(26(36)38-14-28(29,30)31)33-24(35)22(25(33)40-15)32-23(34)21(17-6-3-2-4-7-17)27(37)39-19-11-10-16-8-5-9-18(16)13-19/h2-4,6-7,10-13,15,21-22,25H,5,8-9,14H2,1H3,(H,32,34)/t15?,21?,22?,25-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 623.94 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6S)-7-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54555336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).