benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate

C36H37N5O5S2 — CID 57293925

IUPACbenzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate
SMILESCO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Cc3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3)(Sc3nnnn3C)S[C@@H]12
InChIInChI=1S/C36H37N5O5S2/c1-22-27(30(42)35(2,3)4)41-31(43)29(45-6)32(41)47-36(22,48-34-37-38-39-40(34)5)21-23-17-19-26(20-18-23)33(44)46-28(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-20,28-29,32H,21H2,1-6H3/t29-,32-,36?/m0/s1
InChIKeyNFSPHLBMOWAHIO-JPPWPZCRSA-N
MW683.86 g/mol
LogP6.01
Rot. Bonds10

About benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate

benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate (PubChem CID 57293925) has the molecular formula C36H37N5O5S2 and a molecular weight of 683.86 g/mol. Its IUPAC name is benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate.

Molecular Properties

Compound Namebenzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate
PubChem CID57293925
Molecular FormulaC36H37N5O5S2
Molecular Weight683.86 g/mol
Exact Mass683.22
IUPAC Namebenzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate
SMILESCO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Cc3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3)(Sc3nnnn3C)S[C@@H]12
InChIInChI=1S/C36H37N5O5S2/c1-22-27(30(42)35(2,3)4)41-31(43)29(45-6)32(41)47-36(22,48-34-37-38-39-40(34)5)21-23-17-19-26(20-18-23)33(44)46-28(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-20,28-29,32H,21H2,1-6H3/t29-,32-,36?/m0/s1
InChIKeyNFSPHLBMOWAHIO-JPPWPZCRSA-N
XLogP6.01
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate with MolForge

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Related Compounds

4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoic acid
CID 57056175
(6S,7S)-4-benzyl-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57004250
benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate
CID 22867656
(6S,7S)-4-benzyl-4-[[6-[tert-butyl(diphenyl)silyl]oxy-2-methyl-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57000857
benzhydryl (7S)-4-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 174984196
[(4R,6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate
CID 142921679
benzhydryl (6S,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54502915
[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 57257950
benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505396
benzhydryl (6R)-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414476
benzhydryl (6S,7R)-7-[[2-[4-[[(3R)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]phenyl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70532637
benzhydryl (6R,7Z)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 101033642

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate?
The IUPAC name of benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate (CID 57293925) is benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate.
What is the SMILES notation for benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate?
The canonical SMILES for benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate is CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)C(Cc3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3)(Sc3nnnn3C)S[C@@H]12.
What is the InChIKey of benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate?
The InChIKey is NFSPHLBMOWAHIO-JPPWPZCRSA-N. The full InChI is InChI=1S/C36H37N5O5S2/c1-22-27(30(42)35(2,3)4)41-31(43)29(45-6)32(41)47-36(22,48-34-37-38-39-40(34)5)21-23-17-19-26(20-18-23)33(44)46-28(24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-20,28-29,32H,21H2,1-6H3/t29-,32-,36?/m0/s1.
What are the key properties of benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate?
benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate has a molecular weight of 683.86 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 4-[[(6S,7S)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-4-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]benzoate is sourced from PubChem (CID 57293925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).