(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H23BrN4O7S — CID 58521574

IUPAC(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OC(c1nn(C)c2c1C1CCC2C1)C1(Br)C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]21
InChIInChI=1S/C25H23BrN4O7S/c1-12(31)37-21(19-18-14-5-6-15(9-14)20(18)28(2)27-19)25(26)23(33)29-17(11-38-24(25)29)22(32)36-10-13-3-7-16(8-4-13)30(34)35/h3-4,7-8,11,14-15,21,24H,5-6,9-10H2,1-2H3/t14?,15?,21?,24-,25?/m1/s1
InChIKeyBEEYBIOPWTVBSC-VQBABUJSSA-N
MW603.45 g/mol
LogP3.93
Rot. Bonds7

About (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58521574) has the molecular formula C25H23BrN4O7S and a molecular weight of 603.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58521574
Molecular FormulaC25H23BrN4O7S
Molecular Weight603.45 g/mol
Exact Mass602.05
IUPAC Name(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OC(c1nn(C)c2c1C1CCC2C1)C1(Br)C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]21
InChIInChI=1S/C25H23BrN4O7S/c1-12(31)37-21(19-18-14-5-6-15(9-14)20(18)28(2)27-19)25(26)23(33)29-17(11-38-24(25)29)22(32)36-10-13-3-7-16(8-4-13)30(34)35/h3-4,7-8,11,14-15,21,24H,5-6,9-10H2,1-2H3/t14?,15?,21?,24-,25?/m1/s1
InChIKeyBEEYBIOPWTVBSC-VQBABUJSSA-N
XLogP3.93
TPSA133.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-3-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 66766982
(4-nitrophenyl)methyl (5S,6S)-6-[acetyloxy(5,6-dihydro-4H-cyclopenta[b]furan-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 68688606
(4-nitrophenyl)methyl (5S,6S)-6-[acetyloxy-(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 68688925
(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(4-oxo-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 86591431
(4-nitrophenyl)methyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11280588
(4-nitrophenyl)methyl 6-[acetyloxy(3,4-dihydro-2H-pyran-2-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159265537
(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(5,6-dimethyl-1,2,4-triazin-3-yl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70485283
(4-nitrophenyl)methyl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70362168
(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151037664
(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13038744
bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 22789276
(4-nitrophenyl)methyl (5R,6S)-6-[(1S)-1-acetyloxyethyl]-3-acetylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827786

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58521574) is (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)OC(c1nn(C)c2c1C1CCC2C1)C1(Br)C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CS[C@@H]21.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BEEYBIOPWTVBSC-VQBABUJSSA-N. The full InChI is InChI=1S/C25H23BrN4O7S/c1-12(31)37-21(19-18-14-5-6-15(9-14)20(18)28(2)27-19)25(26)23(33)29-17(11-38-24(25)29)22(32)36-10-13-3-7-16(8-4-13)30(34)35/h3-4,7-8,11,14-15,21,24H,5-6,9-10H2,1-2H3/t14?,15?,21?,24-,25?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 603.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-6-[acetyloxy-(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58521574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).