benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C31H27NO5S — CID 10324566

IUPACbenzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC#C[C@]1(C(=O)c2ccc(OC)cc2)C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S[C@@H]21
InChIInChI=1S/C31H27NO5S/c1-5-31(26(33)22-16-18-23(36-4)19-17-22)28(35)32-25(30(2,3)38-29(31)32)27(34)37-24(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h1,6-19,24-25,29H,2-4H3/t25-,29+,31-/m0/s1
InChIKeyDKMZHVAOEDUXRQ-MFCLUPKDSA-N
MW525.63 g/mol
LogP4.89
Rot. Bonds7

About benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10324566) has the molecular formula C31H27NO5S and a molecular weight of 525.63 g/mol. Its IUPAC name is benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10324566
Molecular FormulaC31H27NO5S
Molecular Weight525.63 g/mol
Exact Mass525.16
IUPAC Namebenzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC#C[C@]1(C(=O)c2ccc(OC)cc2)C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S[C@@H]21
InChIInChI=1S/C31H27NO5S/c1-5-31(26(33)22-16-18-23(36-4)19-17-22)28(35)32-25(30(2,3)38-29(31)32)27(34)37-24(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h1,6-19,24-25,29H,2-4H3/t25-,29+,31-/m0/s1
InChIKeyDKMZHVAOEDUXRQ-MFCLUPKDSA-N
XLogP4.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
benzhydryl (2S,5R,6S)-6-bromo-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334729
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
tribenzhydryl (2S,5R)-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-pyrazole]-2,3',4'-tricarboxylate
CID 164619689
benzhydryl (2S,5R,6R)-6-bromo-6-[(2S)-2-iodo-3,3-dimethoxypropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10995998
benzhydryl (2S,5R,6R)-6-bromo-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70577517
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
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
benzhydryl (5S,6S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57292361
2-O-benzhydryl 1-O'-benzyl (2S,4'S,5R,6S)-4'-benzoyl-3,3-dimethyl-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-6,5'-cyclopentene]-1',2-dicarboxylate
CID 102101021
(2S,5R)-6-acetyl-6-[(4-methoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54047030
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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10324566) is benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C#C[C@]1(C(=O)c2ccc(OC)cc2)C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S[C@@H]21.
What is the InChIKey of benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DKMZHVAOEDUXRQ-MFCLUPKDSA-N. The full InChI is InChI=1S/C31H27NO5S/c1-5-31(26(33)22-16-18-23(36-4)19-17-22)28(35)32-25(30(2,3)38-29(31)32)27(34)37-24(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h1,6-19,24-25,29H,2-4H3/t25-,29+,31-/m0/s1.
What are the key properties of benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,5R,6S)-6-ethynyl-6-(4-methoxybenzoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10324566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).