[(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H18N4O6S — CID 56611431

IUPAC[(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC/N=C(\N)NC(=O)c1ccc(OC2=C(C(=O)O[C@H](C)O)N3C(=O)C[C@H]3S2)cc1
InChIInChI=1S/C17H18N4O6S/c1-8(22)26-15(25)13-16(28-12-7-11(23)21(12)13)27-10-5-3-9(4-6-10)14(24)20-17(18)19-2/h3-6,8,12,22H,7H2,1-2H3,(H3,18,19,20,24)/t8-,12-/m1/s1
InChIKeyYDURYOUCEDNLPL-PRHODGIISA-N
MW406.42 g/mol
LogP0.10
Rot. Bonds5

About [(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

[(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 56611431) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is [(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID56611431
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name[(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC/N=C(\N)NC(=O)c1ccc(OC2=C(C(=O)O[C@H](C)O)N3C(=O)C[C@H]3S2)cc1
InChIInChI=1S/C17H18N4O6S/c1-8(22)26-15(25)13-16(28-12-7-11(23)21(12)13)27-10-5-3-9(4-6-10)14(24)20-17(18)19-2/h3-6,8,12,22H,7H2,1-2H3,(H3,18,19,20,24)/t8-,12-/m1/s1
InChIKeyYDURYOUCEDNLPL-PRHODGIISA-N
XLogP0.10
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of [(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 56611431) is [(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for [(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for [(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C/N=C(\N)NC(=O)c1ccc(OC2=C(C(=O)O[C@H](C)O)N3C(=O)C[C@H]3S2)cc1.
What is the InChIKey of [(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is YDURYOUCEDNLPL-PRHODGIISA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-8(22)26-15(25)13-16(28-12-7-11(23)21(12)13)27-10-5-3-9(4-6-10)14(24)20-17(18)19-2/h3-6,8,12,22H,7H2,1-2H3,(H3,18,19,20,24)/t8-,12-/m1/s1.
What are the key properties of [(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 406.42 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-hydroxyethyl] (5R)-3-[4-[(N'-methylcarbamimidoyl)carbamoyl]phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 56611431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).