[(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate

C25H29N3O5S — CID 89093735

IUPAC[(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate
SMILES[H]/N=C(\N)SCCc1cccc2c(OCC3=C(OC(C)=O)N4C(=O)[C@H]([C@@H](C)O)C4[C@H]3C)cccc12
InChIInChI=1S/C25H29N3O5S/c1-13-19(24(33-15(3)30)28-22(13)21(14(2)29)23(28)31)12-32-20-9-5-7-17-16(6-4-8-18(17)20)10-11-34-25(26)27/h4-9,13-14,21-22,29H,10-12H2,1-3H3,(H3,26,27)/t13-,14+,21+,22?/m0/s1
InChIKeyOQUUQYLQRTYLMG-LXJSADORSA-N
MW483.59 g/mol
LogP3.02
Rot. Bonds8

About [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate

[(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate (PubChem CID 89093735) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate
PubChem CID89093735
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name[(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate
SMILES[H]/N=C(\N)SCCc1cccc2c(OCC3=C(OC(C)=O)N4C(=O)[C@H]([C@@H](C)O)C4[C@H]3C)cccc12
InChIInChI=1S/C25H29N3O5S/c1-13-19(24(33-15(3)30)28-22(13)21(14(2)29)23(28)31)12-32-20-9-5-7-17-16(6-4-8-18(17)20)10-11-34-25(26)27/h4-9,13-14,21-22,29H,10-12H2,1-3H3,(H3,26,27)/t13-,14+,21+,22?/m0/s1
InChIKeyOQUUQYLQRTYLMG-LXJSADORSA-N
XLogP3.02
TPSA125.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate?
The IUPAC name of [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate (CID 89093735) is [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate.
What is the SMILES notation for [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate?
The canonical SMILES for [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate is [H]/N=C(\N)SCCc1cccc2c(OCC3=C(OC(C)=O)N4C(=O)[C@H]([C@@H](C)O)C4[C@H]3C)cccc12.
What is the InChIKey of [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate?
The InChIKey is OQUUQYLQRTYLMG-LXJSADORSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-13-19(24(33-15(3)30)28-22(13)21(14(2)29)23(28)31)12-32-20-9-5-7-17-16(6-4-8-18(17)20)10-11-34-25(26)27/h4-9,13-14,21-22,29H,10-12H2,1-3H3,(H3,26,27)/t13-,14+,21+,22?/m0/s1.
What are the key properties of [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate?
[(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate has a molecular weight of 483.59 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-3-[[5-(2-carbamimidoylsulfanylethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] acetate is sourced from PubChem (CID 89093735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).