benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H23N5O6S — CID 70430724

IUPACbenzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(Cn2cc(C(N)=O)nn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]2S1(=O)=O
InChIInChI=1S/C24H23N5O6S/c1-24(14-28-13-17(22(25)31)26-27-28)21(29-18(30)12-19(29)36(24,33)34)23(32)35-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13,19-21H,12,14H2,1H3,(H2,25,31)/t19-,21-,24-/m0/s1
InChIKeyHWWSITMZSBDKAE-PTLVVNQVSA-N
MW509.54 g/mol
LogP0.82
Rot. Bonds7

About benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70430724) has the molecular formula C24H23N5O6S and a molecular weight of 509.54 g/mol. Its IUPAC name is benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70430724
Molecular FormulaC24H23N5O6S
Molecular Weight509.54 g/mol
Exact Mass509.14
IUPAC Namebenzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(Cn2cc(C(N)=O)nn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]2S1(=O)=O
InChIInChI=1S/C24H23N5O6S/c1-24(14-28-13-17(22(25)31)26-27-28)21(29-18(30)12-19(29)36(24,33)34)23(32)35-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13,19-21H,12,14H2,1H3,(H2,25,31)/t19-,21-,24-/m0/s1
InChIKeyHWWSITMZSBDKAE-PTLVVNQVSA-N
XLogP0.82
TPSA154.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-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,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70430724) is benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(Cn2cc(C(N)=O)nn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@@H]2S1(=O)=O.
What is the InChIKey of benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is HWWSITMZSBDKAE-PTLVVNQVSA-N. The full InChI is InChI=1S/C24H23N5O6S/c1-24(14-28-13-17(22(25)31)26-27-28)21(29-18(30)12-19(29)36(24,33)34)23(32)35-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13,19-21H,12,14H2,1H3,(H2,25,31)/t19-,21-,24-/m0/s1.
What are the key properties of benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 509.54 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3S,5S)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70430724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).