(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H24N4O6S2 — CID 6918242

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IUPAC(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
InChIKeyAVAACINZEOAHHE-VFZPANTDSA-N
MW420.51 g/mol
LogP-3.96
Rot. Bonds7

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 6918242) has the molecular formula C15H24N4O6S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID6918242
Molecular FormulaC15H24N4O6S2
Molecular Weight420.51 g/mol
Exact Mass420.11
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
InChIInChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
InChIKeyAVAACINZEOAHHE-VFZPANTDSA-N
XLogP-3.96
TPSA169.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 5-3.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

Meropenem
CID 441130
Doripenem
CID 73303
Tomopenem
CID 9809656
(+)-Thienamycin
CID 441128
Meropenem Trihydrate
CID 441129
Doripenem Hydrate
CID 636377
Meropenem open ring
CID 10069633
Epithienamycin
CID 124000
Lenapenem
CID 216262
CID 9906050
CID 9906050
3-[5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 3874387
Lenapenem hydrochloride monohydrate
CID 443100

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 6918242) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is AVAACINZEOAHHE-VFZPANTDSA-N. The full InChI is InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 420.51 g/mol, XLogP of -3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 6918242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).