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

C33H32F3N5O8S2 — CID 10818836

IUPACbenzhydryl (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
SMILESC[C@]1(Cn2cc(C[n+]3cccc4c3CCC4)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/C32H32N5O5S.CHF3O3S/c1-32(21-36-20-25(33-34-36)19-35-17-9-15-22-14-8-16-26(22)35)30(37-27(38)18-28(37)43(32,40)41)31(39)42-29(23-10-4-2-5-11-23)24-12-6-3-7-13-24;2-1(3,4)8(5,6)7/h2-7,9-13,15,17,20,28-30H,8,14,16,18-19,21H2,1H3;(H,5,6,7)/q+1;/p-1/t28-,30+,32+;/m1./s1
InChIKeySGYJYJOBUCHFNA-TUBUYWNKSA-M
MW747.77 g/mol
LogP2.60
Rot. Bonds8

About 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

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 (PubChem CID 10818836) has the molecular formula C33H32F3N5O8S2 and a molecular weight of 747.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzhydryl (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
PubChem CID10818836
Molecular FormulaC33H32F3N5O8S2
Molecular Weight747.77 g/mol
Exact Mass747.16
IUPAC Namebenzhydryl (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
SMILESC[C@]1(Cn2cc(C[n+]3cccc4c3CCC4)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/C32H32N5O5S.CHF3O3S/c1-32(21-36-20-25(33-34-36)19-35-17-9-15-22-14-8-16-26(22)35)30(37-27(38)18-28(37)43(32,40)41)31(39)42-29(23-10-4-2-5-11-23)24-12-6-3-7-13-24;2-1(3,4)8(5,6)7/h2-7,9-13,15,17,20,28-30H,8,14,16,18-19,21H2,1H3;(H,5,6,7)/q+1;/p-1/t28-,30+,32+;/m1./s1
InChIKeySGYJYJOBUCHFNA-TUBUYWNKSA-M
XLogP2.60
TPSA172.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.77
LogP ≤ 52.60
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-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(Cn2cc(C[n+]3cccc4c3CCC4)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-[[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?
The InChIKey is SGYJYJOBUCHFNA-TUBUYWNKSA-M. The full InChI is InChI=1S/C32H32N5O5S.CHF3O3S/c1-32(21-36-20-25(33-34-36)19-35-17-9-15-22-14-8-16-26(22)35)30(37-27(38)18-28(37)43(32,40)41)31(39)42-29(23-10-4-2-5-11-23)24-12-6-3-7-13-24;2-1(3,4)8(5,6)7/h2-7,9-13,15,17,20,28-30H,8,14,16,18-19,21H2,1H3;(H,5,6,7)/q+1;/p-1/t28-,30+,32+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 747.77 g/mol, XLogP of 2.60, 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-[[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 is sourced from PubChem (CID 10818836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).