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

C18H23N5O7S3 — CID 25166210

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

(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 25166210) has the molecular formula C18H23N5O7S3 and a molecular weight of 517.61 g/mol. Its IUPAC name is (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 25166210
• Molecular Formula: C18H23N5O7S3
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.08
• IUPAC Name: (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC1C(S[C@@H]2CN[C@H](C(=O)Nc3nc(S(N)(=O)=O)cs3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12
• InChI: InChI=1S/C18H23N5O7S3/c1-6-12-11(7(2)24)16(26)23(12)13(17(27)28)14(6)32-8-3-9(20-4-8)15(25)22-18-21-10(5-31-18)33(19,29)30/h5-9,11-12,20,24H,3-4H2,1-2H3,(H,27,28)(H2,19,29,30)(H,21,22,25)/t6?,7-,8+,9+,11-,12-/m1/s1
• InChIKey: FCMLCDARVRSYRW-UTMRCMHYSA-N
• XLogP: -0.65
• TPSA: 192.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 25166210) is (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1C(S[C@@H]2CN[C@H](C(=O)Nc3nc(S(N)(=O)=O)cs3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12.

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

The InChIKey is FCMLCDARVRSYRW-UTMRCMHYSA-N. The full InChI is InChI=1S/C18H23N5O7S3/c1-6-12-11(7(2)24)16(26)23(12)13(17(27)28)14(6)32-8-3-9(20-4-8)15(25)22-18-21-10(5-31-18)33(19,29)30/h5-9,11-12,20,24H,3-4H2,1-2H3,(H,27,28)(H2,19,29,30)(H,21,22,25)/t6?,7-,8+,9+,11-,12-/m1/s1.

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

(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 517.61 g/mol, XLogP of -0.65, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(4-sulfamoyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 25166210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).