benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C28H26N2O5S — CID 56609994

IUPACbenzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2[S@]1=O
InChIInChI=1S/C28H26N2O5S/c1-28(2)23(27(33)35-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19)30-25(32)21(26(30)36(28)34)29-24(31)20-16-10-5-11-17-20/h3-17,21-23,26H,1-2H3,(H,29,31)/t21-,23+,26-,36-/m1/s1
InChIKeyMPRIHCHLMOZDFF-UXWLGOLRSA-N
MW502.59 g/mol
LogP3.20
Rot. Bonds6

About benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 56609994) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID56609994
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Namebenzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2[S@]1=O
InChIInChI=1S/C28H26N2O5S/c1-28(2)23(27(33)35-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19)30-25(32)21(26(30)36(28)34)29-24(31)20-16-10-5-11-17-20/h3-17,21-23,26H,1-2H3,(H,29,31)/t21-,23+,26-,36-/m1/s1
InChIKeyMPRIHCHLMOZDFF-UXWLGOLRSA-N
XLogP3.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 56609994) is benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2[S@]1=O.
What is the InChIKey of benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MPRIHCHLMOZDFF-UXWLGOLRSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-28(2)23(27(33)35-22(18-12-6-3-7-13-18)19-14-8-4-9-15-19)30-25(32)21(26(30)36(28)34)29-24(31)20-16-10-5-11-17-20/h3-17,21-23,26H,1-2H3,(H,29,31)/t21-,23+,26-,36-/m1/s1.
What are the key properties of benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 502.59 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 56609994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).