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

C21H26N4O7S2 — CID 46190068

About (4R,5S,6S)-3-[(3S,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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 46190068) has the molecular formula C21H26N4O7S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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: 46190068
• Molecular Formula: C21H26N4O7S2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.12
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: Cc1nc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)sc1CC(=O)O
• InChI: InChI=1S/C21H26N4O7S2/c1-7-15-14(9(3)26)19(30)25(15)16(20(31)32)17(7)33-10-4-11(22-6-10)18(29)24-21-23-8(2)12(34-21)5-13(27)28/h7,9-11,14-15,22,26H,4-6H2,1-3H3,(H,27,28)(H,31,32)(H,23,24,29)/t7-,9-,10+,11+,14-,15-/m1/s1
• InChIKey: WSXURMTUMUAEED-HHDCIZTNSA-N
• XLogP: 0.63
• TPSA: 169.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 46190068) is (4R,5S,6S)-3-[(3S,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1nc(NC(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)sc1CC(=O)O.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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 WSXURMTUMUAEED-HHDCIZTNSA-N. The full InChI is InChI=1S/C21H26N4O7S2/c1-7-15-14(9(3)26)19(30)25(15)16(20(31)32)17(7)33-10-4-11(22-6-10)18(29)24-21-23-8(2)12(34-21)5-13(27)28/h7,9-11,14-15,22,26H,4-6H2,1-3H3,(H,27,28)(H,31,32)(H,23,24,29)/t7-,9-,10+,11+,14-,15-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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 510.59 g/mol, XLogP of 0.63, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]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 46190068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).