(5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H24N4O5S — CID 22843120

IUPAC(5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCN(C)C(=O)[C@@H]1CC(SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C(N)=N1
InChIInChI=1S/C17H24N4O5S/c1-4-20(3)15(23)8-5-11(14(18)19-8)27-10-6-9-12(7(2)22)16(24)21(9)13(10)17(25)26/h7-9,11-12,22H,4-6H2,1-3H3,(H2,18,19)(H,25,26)/t7-,8+,9-,11?,12-/m1/s1
InChIKeyZBPHASXYICSGTL-DMTQBASGSA-N
MW396.47 g/mol
LogP-0.40
Rot. Bonds6

About (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22843120) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22843120
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name(5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCN(C)C(=O)[C@@H]1CC(SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C(N)=N1
InChIInChI=1S/C17H24N4O5S/c1-4-20(3)15(23)8-5-11(14(18)19-8)27-10-6-9-12(7(2)22)16(24)21(9)13(10)17(25)26/h7-9,11-12,22H,4-6H2,1-3H3,(H2,18,19)(H,25,26)/t7-,8+,9-,11?,12-/m1/s1
InChIKeyZBPHASXYICSGTL-DMTQBASGSA-N
XLogP-0.40
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-3-[[(2S)-5-amino-2-(ethylcarbamoyl)-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22843119
(5R,6S)-3-[[(2S)-5-(dimethylamino)-2-(ethylcarbamoyl)-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22843112
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6R)-3-(2-carboxyethenylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54558517
(5R,6S)-3-[1-amino-3-(dimethylamino)-3-oxopropyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70555274
(5R,6S)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22823154
(5R)-3-(5-carbamoylpyrrolidin-3-yl)sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67794170
(5R,6S)-3-[(3S,5S)-5-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22842660
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787715
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(5R)-6-(1-hydroxyethyl)-3-(4-methylsulfanylpyrrolidin-3-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70382622

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22843120) is (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCN(C)C(=O)[C@@H]1CC(SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C(N)=N1.
What is the InChIKey of (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ZBPHASXYICSGTL-DMTQBASGSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-4-20(3)15(23)8-5-11(14(18)19-8)27-10-6-9-12(7(2)22)16(24)21(9)13(10)17(25)26/h7-9,11-12,22H,4-6H2,1-3H3,(H2,18,19)(H,25,26)/t7-,8+,9-,11?,12-/m1/s1.
What are the key properties of (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[[(2S)-5-amino-2-[ethyl(methyl)carbamoyl]-3,4-dihydro-2H-pyrrol-4-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22843120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).