(4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C20H29N3O4S — CID 141244491

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](/C=C/N4CCC4)N(C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H29N3O4S/c1-11-16-15(12(2)24)19(25)23(16)17(20(26)27)18(11)28-14-9-13(21(3)10-14)5-8-22-6-4-7-22/h5,8,11-16,24H,4,6-7,9-10H2,1-3H3,(H,26,27)/b8-5+/t11-,12-,13-,14+,15-,16-/m1/s1
InChIKeyMTBYLCSJIHLZJU-MTVXOXAISA-N
MW407.54 g/mol
LogP1.17
Rot. Bonds6

About (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 141244491) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID141244491
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](/C=C/N4CCC4)N(C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C20H29N3O4S/c1-11-16-15(12(2)24)19(25)23(16)17(20(26)27)18(11)28-14-9-13(21(3)10-14)5-8-22-6-4-7-22/h5,8,11-16,24H,4,6-7,9-10H2,1-3H3,(H,26,27)/b8-5+/t11-,12-,13-,14+,15-,16-/m1/s1
InChIKeyMTBYLCSJIHLZJU-MTVXOXAISA-N
XLogP1.17
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[1-methyl-6-[(E)-2-pyrrolidin-1-ylethenyl]piperidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 141244482
CID 20690372
CID 20690372
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842584
(4R,5S,6S)-6-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67629655
(4R,5S,6S)-3-(3-aminocyclobutyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261328
(4R,5S,6S)-3-[(3S,5S)-5-(2,4-dioxoimidazolidin-1-yl)-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67832688
(5R)-6-(1-hydroxyethyl)-4-methyl-3-(1-methyl-5-oxopyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20639564
(4R,5S,6S)-3-(1-acetylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 24783784
(4R,5S,6S)-3-(1-cyclopentylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261039
(5R)-3-[5-(4-carbamimidoylpiperazine-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22881520
(4R,5S,6S)-3-(1-cyclohexylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261106
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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 141244491) is (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-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 (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](/C=C/N4CCC4)N(C)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MTBYLCSJIHLZJU-MTVXOXAISA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-11-16-15(12(2)24)19(25)23(16)17(20(26)27)18(11)28-14-9-13(21(3)10-14)5-8-22-6-4-7-22/h5,8,11-16,24H,4,6-7,9-10H2,1-3H3,(H,26,27)/b8-5+/t11-,12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-[(E)-2-(azetidin-1-yl)ethenyl]-1-methylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 141244491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).