(6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H17BrN6O6S2 — CID 56975691

IUPAC(6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)CC(=O)CBr)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
InChIInChI=1S/C15H17BrN6O6S2/c1-21-14(18-19-20-21)30-6-7-5-29-13-15(28-2,17-9(24)3-8(23)4-16)12(27)22(13)10(7)11(25)26/h13H,3-6H2,1-2H3,(H,17,24)(H,25,26)/t13-,15-/m0/s1
InChIKeyAJIRYQWLZKWQHD-ZFWWWQNUSA-N
MW521.38 g/mol
LogP-0.63
Rot. Bonds9

About (6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56975691) has the molecular formula C15H17BrN6O6S2 and a molecular weight of 521.38 g/mol. Its IUPAC name is (6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56975691
Molecular FormulaC15H17BrN6O6S2
Molecular Weight521.38 g/mol
Exact Mass519.98
IUPAC Name(6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(NC(=O)CC(=O)CBr)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
InChIInChI=1S/C15H17BrN6O6S2/c1-21-14(18-19-20-21)30-6-7-5-29-13-15(28-2,17-9(24)3-8(23)4-16)12(27)22(13)10(7)11(25)26/h13H,3-6H2,1-2H3,(H,17,24)(H,25,26)/t13-,15-/m0/s1
InChIKeyAJIRYQWLZKWQHD-ZFWWWQNUSA-N
XLogP-0.63
TPSA156.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.38
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13017845
(6S,7S)-7-[(2-ethylsulfanylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540066
(7S)-7-[[2-(cyanomethylsulfanyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6708469
(6S,7R)-7-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 42066900
(6R,7S)-7-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12877539
7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-ylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21482134
(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(thiophen-2-ylmethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70582097
(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenyl-2-sulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88778459
(6R,7S)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154004312
(6S,7S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22811105
(6S,7S)-7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13017849
(6S,7S)-7-[[2-(4-cyano-3-oxo-1,2-oxazol-5-yl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56999236

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56975691) is (6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CC(=O)CBr)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21.
What is the InChIKey of (6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AJIRYQWLZKWQHD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H17BrN6O6S2/c1-21-14(18-19-20-21)30-6-7-5-29-13-15(28-2,17-9(24)3-8(23)4-16)12(27)22(13)10(7)11(25)26/h13H,3-6H2,1-2H3,(H,17,24)(H,25,26)/t13-,15-/m0/s1.
What are the key properties of (6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 521.38 g/mol, XLogP of -0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56975691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).