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

C22H26N2O5S2 — CID 70021022

About (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-(3-oxo-3-phenylpropyl)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-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70021022) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-(3-oxo-3-phenylpropyl)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-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70021022
• Molecular Formula: C22H26N2O5S2
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.13
• IUPAC Name: (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SC3CCN(CCC(=O)c4ccccc4)C3)S[C@H]12
• InChI: InChI=1S/C22H26N2O5S2/c1-2-15(25)17-19(27)24-18(21(28)29)22(31-20(17)24)30-14-8-10-23(12-14)11-9-16(26)13-6-4-3-5-7-13/h3-7,14-15,17,20,25H,2,8-12H2,1H3,(H,28,29)/t14?,15-,17+,20+/m0/s1
• InChIKey: MDLFEMQYQIWPDK-IHNADRLZSA-N
• XLogP: 2.62
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-(3-oxo-3-phenylpropyl)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-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70021022) is (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-(3-oxo-3-phenylpropyl)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-[1-(3-oxo-3-phenylpropyl)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-[1-(3-oxo-3-phenylpropyl)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(SC3CCN(CCC(=O)c4ccccc4)C3)S[C@H]12.

What is the InChIKey of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is MDLFEMQYQIWPDK-IHNADRLZSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-2-15(25)17-19(27)24-18(21(28)29)22(31-20(17)24)30-14-8-10-23(12-14)11-9-16(26)13-6-4-3-5-7-13/h3-7,14-15,17,20,25H,2,8-12H2,1H3,(H,28,29)/t14?,15-,17+,20+/m0/s1.

What are the key properties of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-(3-oxo-3-phenylpropyl)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-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 462.59 g/mol, XLogP of 2.62, 9 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-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70021022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).