(5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C29H27ClN2O5S — CID 88841529

IUPAC(5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(=O)NC1(C(=O)O)N2C(=O)C[C@@]2(C(c2ccccc2)c2ccccc2)SC1(C)CCl.c1ccc2c(c1)O2
InChIInChI=1S/C23H23ClN2O4S.C6H4O/c1-15(27)25-23(20(29)30)21(2,14-24)31-22(13-18(28)26(22)23)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-4-6-5(3-1)7-6/h3-12,19H,13-14H2,1-2H3,(H,25,27)(H,29,30);1-4H/t21?,22-,23?;/m0./s1
InChIKeyUIZUAIWMVGIGOL-NZYWLCQHSA-N
MW551.06 g/mol
LogP5.20
Rot. Bonds6

About (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

(5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 88841529) has the molecular formula C29H27ClN2O5S and a molecular weight of 551.06 g/mol. Its IUPAC name is (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name(5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID88841529
Molecular FormulaC29H27ClN2O5S
Molecular Weight551.06 g/mol
Exact Mass550.13
IUPAC Name(5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(=O)NC1(C(=O)O)N2C(=O)C[C@@]2(C(c2ccccc2)c2ccccc2)SC1(C)CCl.c1ccc2c(c1)O2
InChIInChI=1S/C23H23ClN2O4S.C6H4O/c1-15(27)25-23(20(29)30)21(2,14-24)31-22(13-18(28)26(22)23)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-4-6-5(3-1)7-6/h3-12,19H,13-14H2,1-2H3,(H,25,27)(H,29,30);1-4H/t21?,22-,23?;/m0./s1
InChIKeyUIZUAIWMVGIGOL-NZYWLCQHSA-N
XLogP5.20
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene with MolForge

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Related Compounds

(5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 88797974
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;1,2,2-trichloroethyl (5R)-2-acetamido-3-(iodomethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88797352
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;2,2,2-trichloroethyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88753384
(2S,5R)-2-[[2-[[2-(1-aminoethylideneamino)acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22801740
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 119528811
5,5-dimethylcyclohexane-1,3-dione;N-phenylacetamide
CID 67719434
benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
N-(8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 59134547
N-(1-ethyl-5-oxopyrrolidin-3-yl)-2,2-diphenylacetamide
CID 136546634
N-[(1R,5S)-3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 70655630
3-amino-N-(1-methylcyclohexyl)-3-phenylpropanamide;hydrochloride
CID 119950222
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CID 55232986

Frequently Asked Questions

What is the IUPAC name of (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 88841529) is (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is CC(=O)NC1(C(=O)O)N2C(=O)C[C@@]2(C(c2ccccc2)c2ccccc2)SC1(C)CCl.c1ccc2c(c1)O2.
What is the InChIKey of (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is UIZUAIWMVGIGOL-NZYWLCQHSA-N. The full InChI is InChI=1S/C23H23ClN2O4S.C6H4O/c1-15(27)25-23(20(29)30)21(2,14-24)31-22(13-18(28)26(22)23)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-2-4-6-5(3-1)7-6/h3-12,19H,13-14H2,1-2H3,(H,25,27)(H,29,30);1-4H/t21?,22-,23?;/m0./s1.
What are the key properties of (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
(5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 551.06 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-acetamido-5-benzhydryl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 88841529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).