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

C24H32N4O5S — CID 67755758

IUPAC(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)N(C)CCc4cccc[n+]4C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C24H32N4O5S/c1-13-19-18(14(2)29)23(31)28(19)20(24(32)33)21(13)34-16-11-17(25-12-16)22(30)27(4)10-8-15-7-5-6-9-26(15)3/h5-7,9,13-14,16-19,25,29H,8,10-12H2,1-4H3/t13-,14?,16+,17+,18-,19-/m1/s1
InChIKeySGLUPUZIGNDQDV-AZXYLAIJSA-N
MW488.61 g/mol
LogP-1.21
Rot. Bonds8

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

(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67755758) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID67755758
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)N(C)CCc4cccc[n+]4C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C24H32N4O5S/c1-13-19-18(14(2)29)23(31)28(19)20(24(32)33)21(13)34-16-11-17(25-12-16)22(30)27(4)10-8-15-7-5-6-9-26(15)3/h5-7,9,13-14,16-19,25,29H,8,10-12H2,1-4H3/t13-,14?,16+,17+,18-,19-/m1/s1
InChIKeySGLUPUZIGNDQDV-AZXYLAIJSA-N
XLogP-1.21
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23550223
(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57145431
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(2,2,2-trifluoroethoxycarbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 118716914
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(2-oxopropyl)imidazol-3-ium-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15086199
3-(5-acetylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21037580
3-[5-(dimethylaminooxycarbonyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 141431633
6-(1-hydroxyethyl)-3-[5-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 4742760
(5S)-6-(1-hydroxyethyl)-4-methyl-3-[5-[3-(4-methyl-1,2,4-triazol-4-ium-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154442889
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10840291
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15283424
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3R)-5-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid chloride
CID 10647351
(4S,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170455584

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67755758) is (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CN[C@H](C(=O)N(C)CCc4cccc[n+]4C)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SGLUPUZIGNDQDV-AZXYLAIJSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-13-19-18(14(2)29)23(31)28(19)20(24(32)33)21(13)34-16-11-17(25-12-16)22(30)27(4)10-8-15-7-5-6-9-26(15)3/h5-7,9,13-14,16-19,25,29H,8,10-12H2,1-4H3/t13-,14?,16+,17+,18-,19-/m1/s1.
What are the key properties of (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 488.61 g/mol, XLogP of -1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[2-(1-methylpyridin-1-ium-2-yl)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67755758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).