2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H25Cl6N3O11S — CID 18595322

IUPAC2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C(CC1S[C@H]2C(NC(=O)CNC(=O)OCC(Cl)(Cl)Cl)C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C1COC(C)=O)C(C)=O
InChIInChI=1S/C23H25Cl6N3O11S/c1-9(33)11(19(37)40-3)4-13-12(6-41-10(2)34)16(20(38)42-7-22(24,25)26)32-17(36)15(18(32)44-13)31-14(35)5-30-21(39)43-8-23(27,28)29/h11,13,15,18H,4-8H2,1-3H3,(H,30,39)(H,31,35)/t11?,13?,15?,18-/m0/s1
InChIKeyWLNRWBAPGLQHQX-NNIVULJMSA-N
MW764.25 g/mol
LogP2.35
Rot. Bonds12

About 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18595322) has the molecular formula C23H25Cl6N3O11S and a molecular weight of 764.25 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID18595322
Molecular FormulaC23H25Cl6N3O11S
Molecular Weight764.25 g/mol
Exact Mass760.93
IUPAC Name2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C(CC1S[C@H]2C(NC(=O)CNC(=O)OCC(Cl)(Cl)Cl)C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C1COC(C)=O)C(C)=O
InChIInChI=1S/C23H25Cl6N3O11S/c1-9(33)11(19(37)40-3)4-13-12(6-41-10(2)34)16(20(38)42-7-22(24,25)26)32-17(36)15(18(32)44-13)31-14(35)5-30-21(39)43-8-23(27,28)29/h11,13,15,18H,4-8H2,1-3H3,(H,30,39)(H,31,35)/t11?,13?,15?,18-/m0/s1
InChIKeyWLNRWBAPGLQHQX-NNIVULJMSA-N
XLogP2.35
TPSA183.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.25
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate
CID 88832163
(6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18595329
(4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70623520
2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70634580
2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-4-(bromomethylidene)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154412988
2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70513608
2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 135778761
(6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 150625185
2,2,2-trichloroethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54383317
2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70540899
benzhydryl (6S)-4-(2-benzoyl-3-methoxy-3-oxopropyl)-8-oxo-7-(2-phenylpropanoylamino)-3-(propan-2-yloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18595335
2,2,2-trichloroethyl (6R)-4-bromo-3-(bromomethyl)-7-formamido-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88774939

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18595322) is 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C(CC1S[C@H]2C(NC(=O)CNC(=O)OCC(Cl)(Cl)Cl)C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)=C1COC(C)=O)C(C)=O.
What is the InChIKey of 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WLNRWBAPGLQHQX-NNIVULJMSA-N. The full InChI is InChI=1S/C23H25Cl6N3O11S/c1-9(33)11(19(37)40-3)4-13-12(6-41-10(2)34)16(20(38)42-7-22(24,25)26)32-17(36)15(18(32)44-13)31-14(35)5-30-21(39)43-8-23(27,28)29/h11,13,15,18H,4-8H2,1-3H3,(H,30,39)(H,31,35)/t11?,13?,15?,18-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 764.25 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18595322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).