(5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid

C22H21BrN4O5S — CID 91043360

IUPAC(5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid
SMILESCC(=O)OC(c1cn2c(n1)CN(Cc1ccccc1)CC2)C1(Br)C(=O)N2C(C(=O)O)=CS[C@@H]21
InChIInChI=1S/C22H21BrN4O5S/c1-13(28)32-18(22(23)20(31)27-16(19(29)30)12-33-21(22)27)15-10-26-8-7-25(11-17(26)24-15)9-14-5-3-2-4-6-14/h2-6,10,12,18,21H,7-9,11H2,1H3,(H,29,30)/t18?,21-,22?/m1/s1
InChIKeyUKDNAZGLKVEUNV-NFOQDIRWSA-N
MW533.40 g/mol
LogP2.48
Rot. Bonds6

About (5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid

(5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid (PubChem CID 91043360) has the molecular formula C22H21BrN4O5S and a molecular weight of 533.40 g/mol. Its IUPAC name is (5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid
PubChem CID91043360
Molecular FormulaC22H21BrN4O5S
Molecular Weight533.40 g/mol
Exact Mass532.04
IUPAC Name(5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid
SMILESCC(=O)OC(c1cn2c(n1)CN(Cc1ccccc1)CC2)C1(Br)C(=O)N2C(C(=O)O)=CS[C@@H]21
InChIInChI=1S/C22H21BrN4O5S/c1-13(28)32-18(22(23)20(31)27-16(19(29)30)12-33-21(22)27)15-10-26-8-7-25(11-17(26)24-15)9-14-5-3-2-4-6-14/h2-6,10,12,18,21H,7-9,11H2,1H3,(H,29,30)/t18?,21-,22?/m1/s1
InChIKeyUKDNAZGLKVEUNV-NFOQDIRWSA-N
XLogP2.48
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5R)-6-[acetyloxy(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-yl)methyl]-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 69135502
sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 141225399
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
[(7-benzyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl)-cyclopropylmethyl] acetate
CID 22335359
acetyl 2-(1-benzylpiperidin-4-yl)acetate
CID 175102662
1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethyl acetate
CID 174615690
3-(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)propan-1-amine
CID 82379207
ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
CID 95731690
ethane;2-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)acetic acid
CID 142538378
1-[4-(1-benzyl-4-methylpiperidin-4-yl)piperazin-1-yl]ethyl acetate
CID 174577813
(5R,6Z)-7-oxo-6-[[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11847451
1-(4-benzylpiperazin-1-yl)butan-2-one
CID 22120198

Frequently Asked Questions

What is the IUPAC name of (5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid?
The IUPAC name of (5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid (CID 91043360) is (5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid.
What is the SMILES notation for (5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid?
The canonical SMILES for (5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid is CC(=O)OC(c1cn2c(n1)CN(Cc1ccccc1)CC2)C1(Br)C(=O)N2C(C(=O)O)=CS[C@@H]21.
What is the InChIKey of (5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid?
The InChIKey is UKDNAZGLKVEUNV-NFOQDIRWSA-N. The full InChI is InChI=1S/C22H21BrN4O5S/c1-13(28)32-18(22(23)20(31)27-16(19(29)30)12-33-21(22)27)15-10-26-8-7-25(11-17(26)24-15)9-14-5-3-2-4-6-14/h2-6,10,12,18,21H,7-9,11H2,1H3,(H,29,30)/t18?,21-,22?/m1/s1.
What are the key properties of (5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid?
(5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid has a molecular weight of 533.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-[acetyloxy-(7-benzyl-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-carboxylic acid is sourced from PubChem (CID 91043360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).