2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H28Cl3N3O7S — CID 70610246

IUPAC2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(C)(C)S(=O)[C@H]12
InChIInChI=1S/C23H28Cl3N3O7S/c1-21(2,3)36-20(33)27-13-9-7-6-8-12(13)10-14(30)28-15-17(31)29-16(19(32)35-11-23(24,25)26)22(4,5)37(34)18(15)29/h6-9,15-16,18H,10-11H2,1-5H3,(H,27,33)(H,28,30)/t15?,16?,18-,37?/m1/s1
InChIKeyHFWLMGQZEGCHFZ-ZWRDXIASSA-N
MW596.92 g/mol
LogP3.05
Rot. Bonds6

About 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70610246) has the molecular formula C23H28Cl3N3O7S and a molecular weight of 596.92 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70610246
Molecular FormulaC23H28Cl3N3O7S
Molecular Weight596.92 g/mol
Exact Mass595.07
IUPAC Name2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(C)(C)S(=O)[C@H]12
InChIInChI=1S/C23H28Cl3N3O7S/c1-21(2,3)36-20(33)27-13-9-7-6-8-12(13)10-14(30)28-15-17(31)29-16(19(32)35-11-23(24,25)26)22(4,5)37(34)18(15)29/h6-9,15-16,18H,10-11H2,1-5H3,(H,27,33)(H,28,30)/t15?,16?,18-,37?/m1/s1
InChIKeyHFWLMGQZEGCHFZ-ZWRDXIASSA-N
XLogP3.05
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.92
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
1-cyclopropylethyl (5S)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22794439
benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635248
2,2,2-trichloroethyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70361012
2,2,2-trichloroethyl (6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54316830
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67928276
2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54443177
tert-butyl N-[2-(2-hydrazinyl-2-oxoethyl)phenyl]carbamate;1-chloropentane
CID 175581046
tert-butyl N-[2-[2-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate
CID 98242136
tert-butyl N-[2-[2-[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]phenyl]carbamate
CID 98242135
2,2,2-trichloroethyl (6R)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70634434
2,2,2-trichloroethyl (6S)-7-acetamido-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22797986

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70610246) is 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)Nc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(C)(C)S(=O)[C@H]12.
What is the InChIKey of 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is HFWLMGQZEGCHFZ-ZWRDXIASSA-N. The full InChI is InChI=1S/C23H28Cl3N3O7S/c1-21(2,3)36-20(33)27-13-9-7-6-8-12(13)10-14(30)28-15-17(31)29-16(19(32)35-11-23(24,25)26)22(4,5)37(34)18(15)29/h6-9,15-16,18H,10-11H2,1-5H3,(H,27,33)(H,28,30)/t15?,16?,18-,37?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 596.92 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (5R)-3,3-dimethyl-6-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70610246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).