(4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H26N4O6S — CID 11589962

IUPAC(4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCO/N=C(\CC(N)=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
InChIInChI=1S/C18H26N4O6S/c1-7-14-13(8(2)23)17(25)22(14)15(18(26)27)16(7)29-9-4-10(20-6-9)11(21-28-3)5-12(19)24/h7-10,13-14,20,23H,4-6H2,1-3H3,(H2,19,24)(H,26,27)/b21-11+/t7-,8-,9+,10+,13-,14-/m1/s1
InChIKeyBSTCAWKLGSBWFM-OECXTGMPSA-N
MW426.50 g/mol
LogP-0.52
Rot. Bonds8

About (4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-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)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11589962) has the molecular formula C18H26N4O6S and a molecular weight of 426.50 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-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)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11589962
Molecular FormulaC18H26N4O6S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Name(4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCO/N=C(\CC(N)=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
InChIInChI=1S/C18H26N4O6S/c1-7-14-13(8(2)23)17(25)22(14)15(18(26)27)16(7)29-9-4-10(20-6-9)11(21-28-3)5-12(19)24/h7-10,13-14,20,23H,4-6H2,1-3H3,(H2,19,24)(H,26,27)/b21-11+/t7-,8-,9+,10+,13-,14-/m1/s1
InChIKeyBSTCAWKLGSBWFM-OECXTGMPSA-N
XLogP-0.52
TPSA154.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-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

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
(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
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
(4R,5S,6S)-3-[(3S,5R)-5-[(5-carbamoylpyrrolidin-3-yl)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18657743
(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22855056
(4R,5S,6S)-3-[(3S,5S)-5-[(1R,2R)-2-carbamoylcyclopropyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22843808
(4R,5S,6S)-3-[(3S,5S)-5-[[amino(pyrrolidin-1-yl)methylidene]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11546911
(4R,5S,6S)-3-[(3S,5S)-5-(1,3-diamino-3-oxopropyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70422968
(4R,5S,6S)-3-[(3S,5S)-5-(4-aminopiperidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10917154
(4R,5S,6S)-3-[(3S,5S)-5-(3-aminoazetidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
CID 67881971
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[[(3R)-pyrrolidin-3-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67618809
(4R,5S,6S)-3-[(3S,5S)-5-[[amino(morpholin-4-yl)methylidene]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11503695

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-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)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11589962) is (4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-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)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-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)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CO/N=C(\CC(N)=O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1.
What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-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 BSTCAWKLGSBWFM-OECXTGMPSA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-7-14-13(8(2)23)17(25)22(14)15(18(26)27)16(7)29-9-4-10(20-6-9)11(21-28-3)5-12(19)24/h7-10,13-14,20,23H,4-6H2,1-3H3,(H2,19,24)(H,26,27)/b21-11+/t7-,8-,9+,10+,13-,14-/m1/s1.
What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-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)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-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 426.50 g/mol, XLogP of -0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-3-[(3S,5S)-5-[(E)-C-(2-amino-2-oxoethyl)-N-methoxycarbonimidoyl]pyrrolidin-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 11589962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).