benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate

C30H28F3N5O8S2 — CID 11802892

IUPACbenzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
SMILESC[C@]1(Cn2cc(C[n+]3ccccc3)nn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C29H28N5O5S.CHF3O3S/c1-29(20-33-19-23(30-31-33)18-32-15-9-4-10-16-32)27(34-24(35)17-25(34)40(29,37)38)28(36)39-26(21-11-5-2-6-12-21)22-13-7-3-8-14-22;2-1(3,4)8(5,6)7/h2-16,19,25-27H,17-18,20H2,1H3;(H,5,6,7)/q+1;/p-1/t25-,27+,29+;/m1./s1
InChIKeySBULAHAWVLLIFB-XHCWJGRUSA-M
MW707.71 g/mol
LogP2.11
Rot. Bonds8

About benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate

benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate (PubChem CID 11802892) has the molecular formula C30H28F3N5O8S2 and a molecular weight of 707.71 g/mol. Its IUPAC name is benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
PubChem CID11802892
Molecular FormulaC30H28F3N5O8S2
Molecular Weight707.71 g/mol
Exact Mass707.13
IUPAC Namebenzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
SMILESC[C@]1(Cn2cc(C[n+]3ccccc3)nn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C29H28N5O5S.CHF3O3S/c1-29(20-33-19-23(30-31-33)18-32-15-9-4-10-16-32)27(34-24(35)17-25(34)40(29,37)38)28(36)39-26(21-11-5-2-6-12-21)22-13-7-3-8-14-22;2-1(3,4)8(5,6)7/h2-16,19,25-27H,17-18,20H2,1H3;(H,5,6,7)/q+1;/p-1/t25-,27+,29+;/m1./s1
InChIKeySBULAHAWVLLIFB-XHCWJGRUSA-M
XLogP2.11
TPSA172.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.71
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate with MolForge

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Related Compounds

benzhydryl (2S,3S,5R)-3-[[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
CID 10818836
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
benzhydryl 3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate
CID 19038879
benzhydryl (2S,3S,5R)-3-(bromomethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70530749
2-O-benzhydryl 3-O-methyl (2S,3R)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 10836965
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-pyridin-1-ium-1-ylprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trifluoromethanesulfonate
CID 10838633
benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70498810
disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70471506
benzhydryl (2S,3S,5R)-3-[3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57097365
sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23697911
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate?
The IUPAC name of benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate (CID 11802892) is benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate is C[C@]1(Cn2cc(C[n+]3ccccc3)nn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate?
The InChIKey is SBULAHAWVLLIFB-XHCWJGRUSA-M. The full InChI is InChI=1S/C29H28N5O5S.CHF3O3S/c1-29(20-33-19-23(30-31-33)18-32-15-9-4-10-16-32)27(34-24(35)17-25(34)40(29,37)38)28(36)39-26(21-11-5-2-6-12-21)22-13-7-3-8-14-22;2-1(3,4)8(5,6)7/h2-16,19,25-27H,17-18,20H2,1H3;(H,5,6,7)/q+1;/p-1/t25-,27+,29+;/m1./s1.
What are the key properties of benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate?
benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate has a molecular weight of 707.71 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[[4-(pyridin-1-ium-1-ylmethyl)triazol-1-yl]methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 11802892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).