[(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium

C32H36ClN2O5S+ — CID 22793998

IUPAC[(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium
SMILESCC1(C(=O)[N+](=O)[C@@H]2C(=O)N3[C@@H](C(=O)OC(c4ccccc4)c4ccccc4)[C@](C)(CCl)S[C@@H]23)CCC2CC1C2(C)C
InChIInChI=1S/C32H36ClN2O5S/c1-30(2)21-15-16-31(3,22(30)17-21)29(38)35(39)23-26(36)34-25(32(4,18-33)41-27(23)34)28(37)40-24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21-25,27H,15-18H2,1-4H3/q+1/t21?,22?,23-,25+,27+,31?,32+/m1/s1
InChIKeyGZWOGVFBBQNVDP-QRBKYWSQSA-N
MW596.17 g/mol
LogP5.74
Rot. Bonds7

About [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium

[(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium (PubChem CID 22793998) has the molecular formula C32H36ClN2O5S+ and a molecular weight of 596.17 g/mol. Its IUPAC name is [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium.

Molecular Properties

Compound Name[(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium
PubChem CID22793998
Molecular FormulaC32H36ClN2O5S+
Molecular Weight596.17 g/mol
Exact Mass595.20
IUPAC Name[(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium
SMILESCC1(C(=O)[N+](=O)[C@@H]2C(=O)N3[C@@H](C(=O)OC(c4ccccc4)c4ccccc4)[C@](C)(CCl)S[C@@H]23)CCC2CC1C2(C)C
InChIInChI=1S/C32H36ClN2O5S/c1-30(2)21-15-16-31(3,22(30)17-21)29(38)35(39)23-26(36)34-25(32(4,18-33)41-27(23)34)28(37)40-24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21-25,27H,15-18H2,1-4H3/q+1/t21?,22?,23-,25+,27+,31?,32+/m1/s1
InChIKeyGZWOGVFBBQNVDP-QRBKYWSQSA-N
XLogP5.74
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.17
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium with MolForge

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Related Compounds

benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142358
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
benzhydryl (5S,6S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57292361
benzhydryl 6-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 87877160
benzhydryl (2S,5R,6S)-6-(2-hydroxypropan-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 101085167
benzhydryl (3S,7aR)-6-amino-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 155635623
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 (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54480978
1-cyclopropylethyl 3-(bromomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15108158
benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 86711167

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium?
The IUPAC name of [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium (CID 22793998) is [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium.
What is the SMILES notation for [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium?
The canonical SMILES for [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium is CC1(C(=O)[N+](=O)[C@@H]2C(=O)N3[C@@H](C(=O)OC(c4ccccc4)c4ccccc4)[C@](C)(CCl)S[C@@H]23)CCC2CC1C2(C)C.
What is the InChIKey of [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium?
The InChIKey is GZWOGVFBBQNVDP-QRBKYWSQSA-N. The full InChI is InChI=1S/C32H36ClN2O5S/c1-30(2)21-15-16-31(3,22(30)17-21)29(38)35(39)23-26(36)34-25(32(4,18-33)41-27(23)34)28(37)40-24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21-25,27H,15-18H2,1-4H3/q+1/t21?,22?,23-,25+,27+,31?,32+/m1/s1.
What are the key properties of [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium?
[(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium has a molecular weight of 596.17 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-oxo-(2,6,6-trimethylbicyclo[3.1.1]heptane-2-carbonyl)azanium is sourced from PubChem (CID 22793998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).