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

C19H24N4O5S2 — CID 58595143

About (4R,5S,6S)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-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-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58595143) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (4R,5S,6S)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-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-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 58595143
• Molecular Formula: C19H24N4O5S2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.12
• IUPAC Name: (4R,5S,6S)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-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(SC3CCN(c4nc(C(N)=O)cs4)CC3)[C@H](C)[C@H]12
• InChI: InChI=1S/C19H24N4O5S2/c1-8-13-12(9(2)24)17(26)23(13)14(18(27)28)15(8)30-10-3-5-22(6-4-10)19-21-11(7-29-19)16(20)25/h7-10,12-13,24H,3-6H2,1-2H3,(H2,20,25)(H,27,28)/t8-,9-,12-,13-/m1/s1
• InChIKey: SYKZUKYMOXQGMW-NRMKKVEVSA-N
• XLogP: 1.10
• TPSA: 137.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-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-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58595143) is (4R,5S,6S)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-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-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-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-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-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(SC3CCN(c4nc(C(N)=O)cs4)CC3)[C@H](C)[C@H]12.

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

The InChIKey is SYKZUKYMOXQGMW-NRMKKVEVSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c1-8-13-12(9(2)24)17(26)23(13)14(18(27)28)15(8)30-10-3-5-22(6-4-10)19-21-11(7-29-19)16(20)25/h7-10,12-13,24H,3-6H2,1-2H3,(H2,20,25)(H,27,28)/t8-,9-,12-,13-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-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-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-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 452.56 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-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 58595143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).