(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

C20H23N9O5S2 — CID 54434600

IUPAC(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
SMILESCNC(=O)Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(C(C)Sc4nn[nH]n4)CS[C@@H]23)cc1
InChIInChI=1S/C20H23N9O5S2/c1-8(36-20-25-27-28-26-20)11-7-35-17-13(16(31)29(17)14(11)18(32)33)24-15(30)12(21)9-3-5-10(6-4-9)23-19(34)22-2/h3-6,8,12-13,17H,7,21H2,1-2H3,(H,24,30)(H,32,33)(H2,22,23,34)(H,25,26,27,28)/t8?,12?,13?,17-/m0/s1
InChIKeyWJVXGLNPBXSJIA-PHJAJENJSA-N
MW533.60 g/mol
LogP-0.13
Rot. Bonds8

About (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

(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 (PubChem CID 54434600) has the molecular formula C20H23N9O5S2 and a molecular weight of 533.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54434600
Molecular FormulaC20H23N9O5S2
Molecular Weight533.60 g/mol
Exact Mass533.13
IUPAC Name(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
SMILESCNC(=O)Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(C(C)Sc4nn[nH]n4)CS[C@@H]23)cc1
InChIInChI=1S/C20H23N9O5S2/c1-8(36-20-25-27-28-26-20)11-7-35-17-13(16(31)29(17)14(11)18(32)33)24-15(30)12(21)9-3-5-10(6-4-9)23-19(34)22-2/h3-6,8,12-13,17H,7,21H2,1-2H3,(H,24,30)(H,32,33)(H2,22,23,34)(H,25,26,27,28)/t8?,12?,13?,17-/m0/s1
InChIKeyWJVXGLNPBXSJIA-PHJAJENJSA-N
XLogP-0.13
TPSA208.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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,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-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-[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,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-(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
(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-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-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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)Nc1ccc(C(N)C(=O)NC2C(=O)N3C(C(=O)O)=C(C(C)Sc4nn[nH]n4)CS[C@@H]23)cc1.
What is the InChIKey of (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?
The InChIKey is WJVXGLNPBXSJIA-PHJAJENJSA-N. The full InChI is InChI=1S/C20H23N9O5S2/c1-8(36-20-25-27-28-26-20)11-7-35-17-13(16(31)29(17)14(11)18(32)33)24-15(30)12(21)9-3-5-10(6-4-9)23-19(34)22-2/h3-6,8,12-13,17H,7,21H2,1-2H3,(H,24,30)(H,32,33)(H2,22,23,34)(H,25,26,27,28)/t8?,12?,13?,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 533.60 g/mol, XLogP of -0.13, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54434600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).