benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C40H32N2O6S — CID 57114632

IUPACbenzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(c2ccccc2)C(=O)OC1=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1
InChIInChI=1S/C40H32N2O6S/c1-25-31(47-39(45)33(25)27-16-8-3-9-17-27)23-30-24-49-38-34(41-32(43)22-26-14-6-2-7-15-26)37(44)42(38)35(30)40(46)48-36(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,23,34,36,38H,22,24H2,1H3,(H,41,43)/t34-,38+/m1/s1
InChIKeyMOJIDROXBQFKOE-BYYXFNHRSA-N
MW668.77 g/mol
LogP6.13
Rot. Bonds9

About benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57114632) has the molecular formula C40H32N2O6S and a molecular weight of 668.77 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID57114632
Molecular FormulaC40H32N2O6S
Molecular Weight668.77 g/mol
Exact Mass668.20
IUPAC Namebenzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(c2ccccc2)C(=O)OC1=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1
InChIInChI=1S/C40H32N2O6S/c1-25-31(47-39(45)33(25)27-16-8-3-9-17-27)23-30-24-49-38-34(41-32(43)22-26-14-6-2-7-15-26)37(44)42(38)35(30)40(46)48-36(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,23,34,36,38H,22,24H2,1H3,(H,41,43)/t34-,38+/m1/s1
InChIKeyMOJIDROXBQFKOE-BYYXFNHRSA-N
XLogP6.13
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzhydryl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54235395
benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10896670
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139755044
benzhydryl 3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14850197
benzhydryl (6S)-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54136377
[2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium
CID 19806617
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139756706
benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67687201
benzhydryl (6R,7R)-3-(3,4-dihydro-2H-pyran-6-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54010564
benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11050394
benzhydryl (6R,7R)-7-amino-3-[(E)-(3-methoxy-4-methyl-5-oxofuran-2-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67923921
benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67834619

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57114632) is benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(c2ccccc2)C(=O)OC1=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]2SC1.
What is the InChIKey of benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MOJIDROXBQFKOE-BYYXFNHRSA-N. The full InChI is InChI=1S/C40H32N2O6S/c1-25-31(47-39(45)33(25)27-16-8-3-9-17-27)23-30-24-49-38-34(41-32(43)22-26-14-6-2-7-15-26)37(44)42(38)35(30)40(46)48-36(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,23,34,36,38H,22,24H2,1H3,(H,41,43)/t34-,38+/m1/s1.
What are the key properties of benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 668.77 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S,7R)-3-[(3-methyl-5-oxo-4-phenylfuran-2-ylidene)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57114632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).