(4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C31H28N2O10S — CID 70436097

IUPAC(4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)c2ccc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4S3)cc2)c(OC)c1
InChIInChI=1S/C31H28N2O10S/c1-17(34)25-28(35)32-26(31(37)42-15-18-4-11-22(12-5-18)33(38)39)27(44-29(25)32)19-6-8-20(9-7-19)30(36)43-16-21-10-13-23(40-2)14-24(21)41-3/h4-14,17,25,29,34H,15-16H2,1-3H3/t17-,25+,29-/m1/s1
InChIKeySUWRTHWUMBXPBX-YBWNPWGMSA-N
MW620.64 g/mol
LogP4.29
Rot. Bonds11

About (4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70436097) has the molecular formula C31H28N2O10S and a molecular weight of 620.64 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70436097
Molecular FormulaC31H28N2O10S
Molecular Weight620.64 g/mol
Exact Mass620.15
IUPAC Name(4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)c2ccc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4S3)cc2)c(OC)c1
InChIInChI=1S/C31H28N2O10S/c1-17(34)25-28(35)32-26(31(37)42-15-18-4-11-22(12-5-18)33(38)39)27(44-29(25)32)19-6-8-20(9-7-19)30(36)43-16-21-10-13-23(40-2)14-24(21)41-3/h4-14,17,25,29,34H,15-16H2,1-3H3/t17-,25+,29-/m1/s1
InChIKeySUWRTHWUMBXPBX-YBWNPWGMSA-N
XLogP4.29
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.64
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827923
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide
CID 10077731
(4-methoxyphenyl)methyl (6S,7R)-3-(4-methoxycarbonylphenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22788657
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601945
(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-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 67683895
benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70507877
bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 22789276
N'-[2-(2,4-dimethoxyphenyl)acetyl]-4-nitrobenzohydrazide
CID 9401565
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70436097) is (4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1ccc(COC(=O)c2ccc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4S3)cc2)c(OC)c1.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SUWRTHWUMBXPBX-YBWNPWGMSA-N. The full InChI is InChI=1S/C31H28N2O10S/c1-17(34)25-28(35)32-26(31(37)42-15-18-4-11-22(12-5-18)33(38)39)27(44-29(25)32)19-6-8-20(9-7-19)30(36)43-16-21-10-13-23(40-2)14-24(21)41-3/h4-14,17,25,29,34H,15-16H2,1-3H3/t17-,25+,29-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 620.64 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70436097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).