(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

C22H33N3O4S — CID 141244482

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CCC(/C=C/N4CCCC4)N(C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H33N3O4S/c1-13-18-17(14(2)26)21(27)25(18)19(22(28)29)20(13)30-16-7-6-15(23(3)12-16)8-11-24-9-4-5-10-24/h8,11,13-18,26H,4-7,9-10,12H2,1-3H3,(H,28,29)/b11-8+/t13-,14-,15?,16?,17-,18-/m1/s1
InChIKeyHBXPWIZBAFCALQ-DCCITWNXSA-N
MW435.59 g/mol
LogP1.95
Rot. Bonds6

About (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

(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 (PubChem CID 141244482) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID141244482
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CCC(/C=C/N4CCCC4)N(C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C22H33N3O4S/c1-13-18-17(14(2)26)21(27)25(18)19(22(28)29)20(13)30-16-7-6-15(23(3)12-16)8-11-24-9-4-5-10-24/h8,11,13-18,26H,4-7,9-10,12H2,1-3H3,(H,28,29)/b11-8+/t13-,14-,15?,16?,17-,18-/m1/s1
InChIKeyHBXPWIZBAFCALQ-DCCITWNXSA-N
XLogP1.95
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
CID 20690372
CID 20690372
(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
(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)-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
(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-[(3R)-1-butylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 160708063
(4R,5S,6S)-3-[(3R)-1-(cyclopentylmethyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 158174246
(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-[(3R)-1-hexylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 159198267
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CCC(/C=C/N4CCCC4)N(C)C3)[C@H](C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is HBXPWIZBAFCALQ-DCCITWNXSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-13-18-17(14(2)26)21(27)25(18)19(22(28)29)20(13)30-16-7-6-15(23(3)12-16)8-11-24-9-4-5-10-24/h8,11,13-18,26H,4-7,9-10,12H2,1-3H3,(H,28,29)/b11-8+/t13-,14-,15?,16?,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.59 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 141244482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).