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

C24H23N5O4S — CID 70498810

IUPACbenzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(Cn2cc(C(N)=O)nn2)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N5O4S/c1-24(14-28-13-17(22(25)31)26-27-28)21(29-18(30)12-19(29)34-24)23(32)33-20(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+/m1/s1
InChIKeyCDNYZDQEOWESAH-IZIIKQMZSA-N
MW477.55 g/mol
LogP2.14
Rot. Bonds7

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

benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70498810) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70498810
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Namebenzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(Cn2cc(C(N)=O)nn2)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N5O4S/c1-24(14-28-13-17(22(25)31)26-27-28)21(29-18(30)12-19(29)34-24)23(32)33-20(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+/m1/s1
InChIKeyCDNYZDQEOWESAH-IZIIKQMZSA-N
XLogP2.14
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769706
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 (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 86711167
(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56624175
benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57245417
(4-nitrophenyl)methyl (2S,3S,5S)-3-methyl-7-oxo-3-[(4-prop-2-ynoxycarbonyltriazol-1-yl)methyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 56630869
(4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769704
(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
benzhydryl (2S,3R,6R)-6-amino-3-[(2-chloroacetyl)oxymethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142358
CID 175826025
CID 175826025
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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 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) is benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(Cn2cc(C(N)=O)nn2)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CDNYZDQEOWESAH-IZIIKQMZSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-24(14-28-13-17(22(25)31)26-27-28)21(29-18(30)12-19(29)34-24)23(32)33-20(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+/m1/s1.
What are the key properties of benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 477.55 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70498810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).