2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H27BrCl3N3O7S — CID 70591899

IUPAC2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(OC(=O)C(C(=O)N(N)C1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(C)(CBr)S[C@H]12)c1ccc(O)cc1)C1CC1
InChIInChI=1S/C24H27BrCl3N3O7S/c1-11(12-3-4-12)38-21(35)15(13-5-7-14(32)8-6-13)18(33)31(29)16-19(34)30-17(22(36)37-10-24(26,27)28)23(2,9-25)39-20(16)30/h5-8,11-12,15-17,20,32H,3-4,9-10,29H2,1-2H3/t11?,15?,16?,17?,20-,23?/m1/s1
InChIKeySAZVSRYSFHGFOP-IBYCMODESA-N
MW687.82 g/mol
LogP3.24
Rot. Bonds9

About 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70591899) has the molecular formula C24H27BrCl3N3O7S and a molecular weight of 687.82 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70591899
Molecular FormulaC24H27BrCl3N3O7S
Molecular Weight687.82 g/mol
Exact Mass684.98
IUPAC Name2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(OC(=O)C(C(=O)N(N)C1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(C)(CBr)S[C@H]12)c1ccc(O)cc1)C1CC1
InChIInChI=1S/C24H27BrCl3N3O7S/c1-11(12-3-4-12)38-21(35)15(13-5-7-14(32)8-6-13)18(33)31(29)16-19(34)30-17(22(36)37-10-24(26,27)28)23(2,9-25)39-20(16)30/h5-8,11-12,15-17,20,32H,3-4,9-10,29H2,1-2H3/t11?,15?,16?,17?,20-,23?/m1/s1
InChIKeySAZVSRYSFHGFOP-IBYCMODESA-N
XLogP3.24
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.82
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

2,2,2-trichloroethyl (5R)-3-(bromomethyl)-6-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70591898
2,2,2-trichloroethyl 6-(2-amino-2-oxo-1-phenylethyl)-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57242492
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
1-cyclopropylethyl (5R)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70361134
1-cyclopropylethyl 3-(bromomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15108158
1-cyclopropylethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54480978
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
2,2,2-trichloroethyl (5S)-6-amino-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22789612
methyl (5R,6S)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22824549
methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90475985
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 (2S,3S,5S,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67898463

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70591899) is 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(OC(=O)C(C(=O)N(N)C1C(=O)N2C(C(=O)OCC(Cl)(Cl)Cl)C(C)(CBr)S[C@H]12)c1ccc(O)cc1)C1CC1.
What is the InChIKey of 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SAZVSRYSFHGFOP-IBYCMODESA-N. The full InChI is InChI=1S/C24H27BrCl3N3O7S/c1-11(12-3-4-12)38-21(35)15(13-5-7-14(32)8-6-13)18(33)31(29)16-19(34)30-17(22(36)37-10-24(26,27)28)23(2,9-25)39-20(16)30/h5-8,11-12,15-17,20,32H,3-4,9-10,29H2,1-2H3/t11?,15?,16?,17?,20-,23?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 687.82 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (5R)-6-[amino-[3-(1-cyclopropylethoxy)-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-(bromomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70591899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).