(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C42H31N3O10S2 — CID 71568155

IUPAC(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3ccc(NC(=O)c4cc5ccccc5oc4=O)cc3)CS[C@@H]3[C@H](NC(=O)c4cc5ccccc5oc4=O)C(=O)N23)cc1
InChIInChI=1S/C42H31N3O10S2/c1-52-28-14-10-23(11-15-28)20-53-42(51)35-26(21-56-29-16-12-27(13-17-29)43-36(46)30-18-24-6-2-4-8-32(24)54-40(30)49)22-57-39-34(38(48)45(35)39)44-37(47)31-19-25-7-3-5-9-33(25)55-41(31)50/h2-19,34,39H,20-22H2,1H3,(H,43,46)(H,44,47)/t34-,39-/m1/s1
InChIKeyKQWCYFWMEBAGPZ-FXBDCZLJSA-N
MW801.86 g/mol
LogP5.96
Rot. Bonds11

About (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 71568155) has the molecular formula C42H31N3O10S2 and a molecular weight of 801.86 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID71568155
Molecular FormulaC42H31N3O10S2
Molecular Weight801.86 g/mol
Exact Mass801.15
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CSc3ccc(NC(=O)c4cc5ccccc5oc4=O)cc3)CS[C@@H]3[C@H](NC(=O)c4cc5ccccc5oc4=O)C(=O)N23)cc1
InChIInChI=1S/C42H31N3O10S2/c1-52-28-14-10-23(11-15-28)20-53-42(51)35-26(21-56-29-16-12-27(13-17-29)43-36(46)30-18-24-6-2-4-8-32(24)54-40(30)49)22-57-39-34(38(48)45(35)39)44-37(47)31-19-25-7-3-5-9-33(25)55-41(31)50/h2-19,34,39H,20-22H2,1H3,(H,43,46)(H,44,47)/t34-,39-/m1/s1
InChIKeyKQWCYFWMEBAGPZ-FXBDCZLJSA-N
XLogP5.96
TPSA174.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.86
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (6R,7R)-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 71570947
2-[[(6R)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633087
(4-methoxyphenyl)methyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10919521
(4-methoxyphenyl)methyl (6S)-7-amino-3-[(4-aminophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 66916734
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(4-methoxyphenyl)methyl 7-amino-3-[(4-nitrophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 159327798
(4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22812546
(4-methoxyphenyl)methyl (6S)-3-(chloromethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67918108
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(4-methoxyphenyl)methyl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(2,2,2-trichloroethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70623520
(4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11365483
(4-methoxyphenyl)methyl (7R)-3-[(E)-2-(3-ethyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11786658

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 71568155) is (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(CSc3ccc(NC(=O)c4cc5ccccc5oc4=O)cc3)CS[C@@H]3[C@H](NC(=O)c4cc5ccccc5oc4=O)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is KQWCYFWMEBAGPZ-FXBDCZLJSA-N. The full InChI is InChI=1S/C42H31N3O10S2/c1-52-28-14-10-23(11-15-28)20-53-42(51)35-26(21-56-29-16-12-27(13-17-29)43-36(46)30-18-24-6-2-4-8-32(24)54-40(30)49)22-57-39-34(38(48)45(35)39)44-37(47)31-19-25-7-3-5-9-33(25)55-41(31)50/h2-19,34,39H,20-22H2,1H3,(H,43,46)(H,44,47)/t34-,39-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 801.86 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-oxochromene-3-carbonyl)amino]-3-[[4-[(2-oxochromene-3-carbonyl)amino]phenyl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 71568155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).