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

C22H29N3O4S2 — CID 58781964

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58781964) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 58781964
• Molecular Formula: C22H29N3O4S2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.16
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(C)C[C@H]1C=C(c2csc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)n2)CCN1
• InChI: InChI=1S/C22H29N3O4S2/c1-10(2)7-14-8-13(5-6-23-14)15-9-30-22(24-15)31-19-11(3)17-16(12(4)26)20(27)25(17)18(19)21(28)29/h8-12,14,16-17,23,26H,5-7H2,1-4H3,(H,28,29)/t11-,12-,14+,16-,17-/m1/s1
• InChIKey: RYQFSBXZRHJRES-SOKAGKCESA-N
• XLogP: 3.18
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58781964) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)C[C@H]1C=C(c2csc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)n2)CCN1.

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

The InChIKey is RYQFSBXZRHJRES-SOKAGKCESA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-10(2)7-14-8-13(5-6-23-14)15-9-30-22(24-15)31-19-11(3)17-16(12(4)26)20(27)25(17)18(19)21(28)29/h8-12,14,16-17,23,26H,5-7H2,1-4H3,(H,28,29)/t11-,12-,14+,16-,17-/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 463.63 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(6S)-6-(2-methylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58781964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).