(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

C20H21FN8O6S2 — CID 22812081

IUPAC(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
SMILESNC(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)c(F)c3)[C@@H]2SC1
InChIInChI=1S/C20H21FN8O6S2/c21-9-5-7(1-2-10(9)30)13(23)16(32)24-14-17(33)29-15(19(34)35)8(6-36-18(14)29)11(3-4-12(22)31)37-20-25-27-28-26-20/h1-2,5,11,13-14,18,30H,3-4,6,23H2,(H2,22,31)(H,24,32)(H,34,35)(H,25,26,27,28)/t11?,13?,14?,18-/m0/s1
InChIKeyDTFLEGKWJPPQNF-CRAIEBPESA-N
MW552.57 g/mol
LogP-0.79
Rot. Bonds10

About (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

(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 (PubChem CID 22812081) has the molecular formula C20H21FN8O6S2 and a molecular weight of 552.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22812081
Molecular FormulaC20H21FN8O6S2
Molecular Weight552.57 g/mol
Exact Mass552.10
IUPAC Name(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
SMILESNC(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)c(F)c3)[C@@H]2SC1
InChIInChI=1S/C20H21FN8O6S2/c21-9-5-7(1-2-10(9)30)13(23)16(32)24-14-17(33)29-15(19(34)35)8(6-36-18(14)29)11(3-4-12(22)31)37-20-25-27-28-26-20/h1-2,5,11,13-14,18,30H,3-4,6,23H2,(H2,22,31)(H,24,32)(H,34,35)(H,25,26,27,28)/t11?,13?,14?,18-/m0/s1
InChIKeyDTFLEGKWJPPQNF-CRAIEBPESA-N
XLogP-0.79
TPSA230.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 5-0.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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-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-[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-[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,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)-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
(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,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-[4-[(1-amino-2,2-dihydroxyethylidene)amino]phenyl]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 57043226
(6S,7R)-3-[3-(ethylsulfonylamino)-1-(2H-tetrazol-5-ylsulfanyl)propyl]-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22804223
(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)-3-[4-(diethylamino)-4-oxo-1-(2H-tetrazol-5-ylsulfanyl)butyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54142090

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)CCC(Sc1nn[nH]n1)C1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)c(F)c3)[C@@H]2SC1.
What is the InChIKey of (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?
The InChIKey is DTFLEGKWJPPQNF-CRAIEBPESA-N. The full InChI is InChI=1S/C20H21FN8O6S2/c21-9-5-7(1-2-10(9)30)13(23)16(32)24-14-17(33)29-15(19(34)35)8(6-36-18(14)29)11(3-4-12(22)31)37-20-25-27-28-26-20/h1-2,5,11,13-14,18,30H,3-4,6,23H2,(H2,22,31)(H,24,32)(H,34,35)(H,25,26,27,28)/t11?,13?,14?,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.57 g/mol, XLogP of -0.79, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22812081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).