(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H22N2O4S2 — CID 70021388

IUPAC(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCN1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@@H]([C@@H](O)CC)[C@H]3S2)C1
InChIInChI=1S/C16H22N2O4S2/c1-3-6-17-7-5-9(8-17)23-16-12(15(21)22)18-13(20)11(10(19)4-2)14(18)24-16/h3,9-11,14,19H,1,4-8H2,2H3,(H,21,22)/t9-,10-,11+,14+/m0/s1
InChIKeyDJZQXSWCRPQABV-KZWBYHQPSA-N
MW370.50 g/mol
LogP1.54
Rot. Bonds7

About (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70021388) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70021388
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCN1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@@H]([C@@H](O)CC)[C@H]3S2)C1
InChIInChI=1S/C16H22N2O4S2/c1-3-6-17-7-5-9(8-17)23-16-12(15(21)22)18-13(20)11(10(19)4-2)14(18)24-16/h3,9-11,14,19H,1,4-8H2,2H3,(H,21,22)/t9-,10-,11+,14+/m0/s1
InChIKeyDJZQXSWCRPQABV-KZWBYHQPSA-N
XLogP1.54
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70021388) is (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCN1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@@H]([C@@H](O)CC)[C@H]3S2)C1.
What is the InChIKey of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is DJZQXSWCRPQABV-KZWBYHQPSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-3-6-17-7-5-9(8-17)23-16-12(15(21)22)18-13(20)11(10(19)4-2)14(18)24-16/h3,9-11,14,19H,1,4-8H2,2H3,(H,21,22)/t9-,10-,11+,14+/m0/s1.
What are the key properties of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 370.50 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-prop-2-enylpyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70021388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).