(5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H25N3O5S — CID 143157113

IUPAC(5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\N)SCc1cccc2c(OCC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3C)cccc12
InChIInChI=1S/C23H25N3O5S/c1-11-16(20(22(29)30)26-19(11)18(12(2)27)21(26)28)9-31-17-8-4-6-14-13(10-32-23(24)25)5-3-7-15(14)17/h3-8,11-12,18-19,27H,9-10H2,1-2H3,(H3,24,25)(H,29,30)/t11?,12-,18-,19-/m1/s1
InChIKeyDYCWSCRJVYPCRT-WUSCQACESA-N
MW455.54 g/mol
LogP2.54
Rot. Bonds7

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

(5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)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 143157113) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is (5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)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(5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID143157113
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name(5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\N)SCc1cccc2c(OCC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3C)cccc12
InChIInChI=1S/C23H25N3O5S/c1-11-16(20(22(29)30)26-19(11)18(12(2)27)21(26)28)9-31-17-8-4-6-14-13(10-32-23(24)25)5-3-7-15(14)17/h3-8,11-12,18-19,27H,9-10H2,1-2H3,(H3,24,25)(H,29,30)/t11?,12-,18-,19-/m1/s1
InChIKeyDYCWSCRJVYPCRT-WUSCQACESA-N
XLogP2.54
TPSA136.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)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 (5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 143157113) is (5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)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 (5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)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 (5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\N)SCc1cccc2c(OCC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3C)cccc12.
What is the InChIKey of (5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)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 DYCWSCRJVYPCRT-WUSCQACESA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-11-16(20(22(29)30)26-19(11)18(12(2)27)21(26)28)9-31-17-8-4-6-14-13(10-32-23(24)25)5-3-7-15(14)17/h3-8,11-12,18-19,27H,9-10H2,1-2H3,(H3,24,25)(H,29,30)/t11?,12-,18-,19-/m1/s1.
What are the key properties of (5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)naphthalen-1-yl]oxymethyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)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 455.54 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[[5-(carbamimidoylsulfanylmethyl)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 143157113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).