(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C24H28N2O5S2 — CID 59980306

IUPAC(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CCN(C4CCCc5ccccc5C4=O)C3)S[C@H]12
InChIInChI=1S/C24H28N2O5S2/c1-2-17(27)18-21(29)26-19(23(30)31)24(33-22(18)26)32-14-10-11-25(12-14)16-9-5-7-13-6-3-4-8-15(13)20(16)28/h3-4,6,8,14,16-18,22,27H,2,5,7,9-12H2,1H3,(H,30,31)/t14-,16?,17-,18+,22+/m0/s1
InChIKeyONLXFPCKHUWDDE-QWOVUKFKSA-N
MW488.63 g/mol
LogP2.94
Rot. Bonds6

About (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-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-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 59980306) has the molecular formula C24H28N2O5S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-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-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID59980306
Molecular FormulaC24H28N2O5S2
Molecular Weight488.63 g/mol
Exact Mass488.14
IUPAC Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CCN(C4CCCc5ccccc5C4=O)C3)S[C@H]12
InChIInChI=1S/C24H28N2O5S2/c1-2-17(27)18-21(29)26-19(23(30)31)24(33-22(18)26)32-14-10-11-25(12-14)16-9-5-7-13-6-3-4-8-15(13)20(16)28/h3-4,6,8,14,16-18,22,27H,2,5,7,9-12H2,1H3,(H,30,31)/t14-,16?,17-,18+,22+/m0/s1
InChIKeyONLXFPCKHUWDDE-QWOVUKFKSA-N
XLogP2.94
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-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,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-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-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 59980306) is (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-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-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-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-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CCN(C4CCCc5ccccc5C4=O)C3)S[C@H]12.
What is the InChIKey of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ONLXFPCKHUWDDE-QWOVUKFKSA-N. The full InChI is InChI=1S/C24H28N2O5S2/c1-2-17(27)18-21(29)26-19(23(30)31)24(33-22(18)26)32-14-10-11-25(12-14)16-9-5-7-13-6-3-4-8-15(13)20(16)28/h3-4,6,8,14,16-18,22,27H,2,5,7,9-12H2,1H3,(H,30,31)/t14-,16?,17-,18+,22+/m0/s1.
What are the key properties of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-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-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 488.63 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 59980306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).