(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

C16H22N4O5S — CID 22843119

IUPAC(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
SMILESCCNC(=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/C16H22N4O5S/c1-3-18-14(22)7-4-10(13(17)19-7)26-9-5-8-11(6(2)21)15(23)20(8)12(9)16(24)25/h6-8,10-11,21H,3-5H2,1-2H3,(H2,17,19)(H,18,22)(H,24,25)/t6-,7+,8-,10?,11-/m1/s1
InChIKeyJISDBUOTDMASIH-KCQCMJENSA-N
MW382.44 g/mol
LogP-0.74
Rot. Bonds6

About (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

(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 (PubChem CID 22843119) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22843119
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name(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
SMILESCCNC(=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/C16H22N4O5S/c1-3-18-14(22)7-4-10(13(17)19-7)26-9-5-8-11(6(2)21)15(23)20(8)12(9)16(24)25/h6-8,10-11,21H,3-5H2,1-2H3,(H2,17,19)(H,18,22)(H,24,25)/t6-,7+,8-,10?,11-/m1/s1
InChIKeyJISDBUOTDMASIH-KCQCMJENSA-N
XLogP-0.74
TPSA145.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=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-(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?
The InChIKey is JISDBUOTDMASIH-KCQCMJENSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-3-18-14(22)7-4-10(13(17)19-7)26-9-5-8-11(6(2)21)15(23)20(8)12(9)16(24)25/h6-8,10-11,21H,3-5H2,1-2H3,(H2,17,19)(H,18,22)(H,24,25)/t6-,7+,8-,10?,11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.44 g/mol, XLogP of -0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22843119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).