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

C20H30N4O5S — CID 22855056

About (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22855056) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22855056
• Molecular Formula: C20H30N4O5S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.19
• IUPAC Name: (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CC4CN[C@H](C(N)=O)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C20H30N4O5S/c1-8-15-14(9(2)25)19(27)24(15)16(20(28)29)17(8)30-12-5-11(22-7-12)3-10-4-13(18(21)26)23-6-10/h8-15,22-23,25H,3-7H2,1-2H3,(H2,21,26)(H,28,29)/t8-,9-,10?,11-,12+,13+,14-,15-/m1/s1
• InChIKey: AUBXETQIOSTBTR-MKZZLOFMSA-N
• XLogP: -0.54
• TPSA: 144.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22855056) is (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CC4CN[C@H](C(N)=O)C4)C3)[C@H](C)[C@H]12.

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

The InChIKey is AUBXETQIOSTBTR-MKZZLOFMSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-8-15-14(9(2)25)19(27)24(15)16(20(28)29)17(8)30-12-5-11(22-7-12)3-10-4-13(18(21)26)23-6-10/h8-15,22-23,25H,3-7H2,1-2H3,(H2,21,26)(H,28,29)/t8-,9-,10?,11-,12+,13+,14-,15-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 438.55 g/mol, XLogP of -0.54, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5R)-5-[[(5S)-5-carbamoylpyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22855056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).