[(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-en-2-yl] formate

C26H27N3O5S — CID 88877787

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-en-2-yl] formate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(OC=O)=C(COc3cccc4c(CCSC5=NC6CN56)cccc34)[C@H](C)[C@H]12
InChIInChI=1S/C26H27N3O5S/c1-14-19(25(34-13-30)29-23(14)22(15(2)31)24(29)32)12-33-20-8-4-6-17-16(5-3-7-18(17)20)9-10-35-26-27-21-11-28(21)26/h3-8,13-15,21-23,31H,9-12H2,1-2H3/t14-,15+,21?,22+,23+,28?/m0/s1
InChIKeyLVANHSPRVOQOCI-XYLFOZPISA-N
MW493.59 g/mol
LogP2.75
Rot. Bonds9

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-en-2-yl] formate

[(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-en-2-yl] formate (PubChem CID 88877787) 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-en-2-yl] formate.

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-en-2-yl] formate
PubChem CID88877787
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-en-2-yl] formate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(OC=O)=C(COc3cccc4c(CCSC5=NC6CN56)cccc34)[C@H](C)[C@H]12
InChIInChI=1S/C26H27N3O5S/c1-14-19(25(34-13-30)29-23(14)22(15(2)31)24(29)32)12-33-20-8-4-6-17-16(5-3-7-18(17)20)9-10-35-26-27-21-11-28(21)26/h3-8,13-15,21-23,31H,9-12H2,1-2H3/t14-,15+,21?,22+,23+,28?/m0/s1
InChIKeyLVANHSPRVOQOCI-XYLFOZPISA-N
XLogP2.75
TPSA91.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-en-2-yl] formate 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-en-2-yl] formate?
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-en-2-yl] formate (CID 88877787) 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-en-2-yl] formate.
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-en-2-yl] formate?
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-en-2-yl] formate is C[C@@H](O)[C@H]1C(=O)N2C(OC=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-en-2-yl] formate?
The InChIKey is LVANHSPRVOQOCI-XYLFOZPISA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-14-19(25(34-13-30)29-23(14)22(15(2)31)24(29)32)12-33-20-8-4-6-17-16(5-3-7-18(17)20)9-10-35-26-27-21-11-28(21)26/h3-8,13-15,21-23,31H,9-12H2,1-2H3/t14-,15+,21?,22+,23+,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-en-2-yl] formate?
[(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-en-2-yl] formate has a molecular weight of 493.59 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-en-2-yl] formate is sourced from PubChem (CID 88877787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).