(6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N7O4S2 — CID 54380391

IUPAC(6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C18H19N7O4S2/c1-8(31-18-21-23-24-22-18)10-7-30-16-12(15(27)25(16)13(10)17(28)29)20-14(26)11(19)9-5-3-2-4-6-9/h2-6,8,11-12,16H,7,19H2,1H3,(H,20,26)(H,28,29)(H,21,22,23,24)/t8?,11?,12?,16-/m0/s1
InChIKeyUZLYVQOVSCQBNI-STYUYDQCSA-N
MW461.53 g/mol
LogP0.12
Rot. Bonds7

About (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54380391) has the molecular formula C18H19N7O4S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54380391
Molecular FormulaC18H19N7O4S2
Molecular Weight461.53 g/mol
Exact Mass461.09
IUPAC Name(6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C18H19N7O4S2/c1-8(31-18-21-23-24-22-18)10-7-30-16-12(15(27)25(16)13(10)17(28)29)20-14(26)11(19)9-5-3-2-4-6-9/h2-6,8,11-12,16H,7,19H2,1H3,(H,20,26)(H,28,29)(H,21,22,23,24)/t8?,11?,12?,16-/m0/s1
InChIKeyUZLYVQOVSCQBNI-STYUYDQCSA-N
XLogP0.12
TPSA167.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88838842
(6S)-7-[[2-amino-2-[4-(methylcarbamoylamino)phenyl]acetyl]amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54434600
(6S)-7-[[2-amino-2-(4-aminophenyl)acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22818294
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-[1-(1H-imidazol-2-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54550627
(6S)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[2-carboxy-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22818282
(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[4-(ethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812086
(6S)-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54167573
(6S,7R)-7-[[2-amino-2-[4-(hydroxymethyl)phenyl]acetyl]amino]-3-[3-(methanesulfonamido)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54554049
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-[2-phosphono-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22805062
(6S,7R)-7-[(2-hydroxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88785246
(6S)-7-[[2-amino-2-[3-(hydroxymethyl)phenyl]acetyl]amino]-8-oxo-3-[3-(sulfoamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88789786
(6S)-7-[[2-amino-2-(3-fluoro-4-hydroxyphenyl)acetyl]amino]-3-[4-amino-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812081

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54380391) is (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UZLYVQOVSCQBNI-STYUYDQCSA-N. The full InChI is InChI=1S/C18H19N7O4S2/c1-8(31-18-21-23-24-22-18)10-7-30-16-12(15(27)25(16)13(10)17(28)29)20-14(26)11(19)9-5-3-2-4-6-9/h2-6,8,11-12,16H,7,19H2,1H3,(H,20,26)(H,28,29)(H,21,22,23,24)/t8?,11?,12?,16-/m0/s1.
What are the key properties of (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 461.53 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54380391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).