(4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H27N3O5S — CID 88877825

IUPAC(4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccc4c(CCSC5=NC6CN56)cccc34)[C@H](C)[C@H]12
InChIInChI=1S/C26H27N3O5S/c1-13-18(23(25(32)33)29-22(13)21(14(2)30)24(29)31)12-34-19-8-4-6-16-15(5-3-7-17(16)19)9-10-35-26-27-20-11-28(20)26/h3-8,13-14,20-22,30H,9-12H2,1-2H3,(H,32,33)/t13-,14+,20?,21+,22+,28?/m0/s1
InChIKeyBLIZDFYVNFZDFG-RJRHTGKWSA-N
MW493.59 g/mol
LogP2.70
Rot. Bonds8

About (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88877825) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88877825
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name(4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccc4c(CCSC5=NC6CN56)cccc34)[C@H](C)[C@H]12
InChIInChI=1S/C26H27N3O5S/c1-13-18(23(25(32)33)29-22(13)21(14(2)30)24(29)31)12-34-19-8-4-6-16-15(5-3-7-17(16)19)9-10-35-26-27-20-11-28(20)26/h3-8,13-14,20-22,30H,9-12H2,1-2H3,(H,32,33)/t13-,14+,20?,21+,22+,28?/m0/s1
InChIKeyBLIZDFYVNFZDFG-RJRHTGKWSA-N
XLogP2.70
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88877825) is (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccc4c(CCSC5=NC6CN56)cccc34)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is BLIZDFYVNFZDFG-RJRHTGKWSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-13-18(23(25(32)33)29-22(13)21(14(2)30)24(29)31)12-34-19-8-4-6-16-15(5-3-7-17(16)19)9-10-35-26-27-20-11-28(20)26/h3-8,13-14,20-22,30H,9-12H2,1-2H3,(H,32,33)/t13-,14+,20?,21+,22+,28?/m0/s1.
What are the key properties of (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 493.59 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[[5-[2-(1,3-diazabicyclo[2.1.0]pent-2-en-2-ylsulfanyl)ethyl]naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88877825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).