methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H26N2O5S — CID 57041083

IUPACmethyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)C(c2ccccc2)S[C@@H]2N1C(=O)[C@]2(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O5S/c1-19-23(25(32)35-2)31-26(33)29(22-16-10-5-11-17-22,27(31)37-24(19)21-14-8-4-9-15-21)30-28(34)36-18-20-12-6-3-7-13-20/h3-17,24,27H,18H2,1-2H3,(H,30,34)/t24?,27-,29+/m0/s1
InChIKeyVBSMGYFHBFZIFS-OCXNKXJISA-N
MW514.60 g/mol
LogP4.91
Rot. Bonds6

About methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57041083) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID57041083
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Namemethyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)C(c2ccccc2)S[C@@H]2N1C(=O)[C@]2(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H26N2O5S/c1-19-23(25(32)35-2)31-26(33)29(22-16-10-5-11-17-22,27(31)37-24(19)21-14-8-4-9-15-21)30-28(34)36-18-20-12-6-3-7-13-20/h3-17,24,27H,18H2,1-2H3,(H,30,34)/t24?,27-,29+/m0/s1
InChIKeyVBSMGYFHBFZIFS-OCXNKXJISA-N
XLogP4.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-methoxyphenyl)methyl (6S)-7-acetamido-3-(chloromethyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70388444
benzyl N-[(1S,2S)-1-hydroxy-3-oxo-2-phenyl-1H-inden-2-yl]carbamate
CID 53388428
benzyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25011656
(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
CID 10697670
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methyl]carbamate
CID 110781684
benzyl N-(3,4,4,5,5-pentamethyl-2,6-dioxopiperidin-3-yl)carbamate
CID 58525708
(3S)-3-benzyl-3-(phenylmethoxycarbonylamino)thiirane-2-carboxylic acid
CID 155327439
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate
CID 11222703
1-O-ethyl 3-O-methyl (3R,5R)-5-phenyl-3-(phenylmethoxycarbonylamino)cyclopentene-1,3-dicarboxylate
CID 102213170
ethyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134974651

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57041083) is methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(C)C(c2ccccc2)S[C@@H]2N1C(=O)[C@]2(NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is VBSMGYFHBFZIFS-OCXNKXJISA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-19-23(25(32)35-2)31-26(33)29(22-16-10-5-11-17-22,27(31)37-24(19)21-14-8-4-9-15-21)30-28(34)36-18-20-12-6-3-7-13-20/h3-17,24,27H,18H2,1-2H3,(H,30,34)/t24?,27-,29+/m0/s1.
What are the key properties of methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7R)-3-methyl-8-oxo-4,7-diphenyl-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57041083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).