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

C23H36N4O6S — CID 22864661

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-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-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22864661) has the molecular formula C23H36N4O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-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-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22864661
• Molecular Formula: C23H36N4O6S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.24
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNCCC(C(=O)N1CCOCC1)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1
• InChI: InChI=1S/C23H36N4O6S/c1-12-18-17(13(2)28)22(30)27(18)19(23(31)32)20(12)34-14-10-16(25-11-14)15(4-5-24-3)21(29)26-6-8-33-9-7-26/h12-18,24-25,28H,4-11H2,1-3H3,(H,31,32)/t12-,13-,14+,15?,16+,17-,18-/m1/s1
• InChIKey: AZHNIUFCNJIOSM-UIZSPZTPSA-N
• XLogP: -0.31
• TPSA: 131.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-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-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22864661) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-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-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-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-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNCCC(C(=O)N1CCOCC1)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1.

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

The InChIKey is AZHNIUFCNJIOSM-UIZSPZTPSA-N. The full InChI is InChI=1S/C23H36N4O6S/c1-12-18-17(13(2)28)22(30)27(18)19(23(31)32)20(12)34-14-10-16(25-11-14)15(4-5-24-3)21(29)26-6-8-33-9-7-26/h12-18,24-25,28H,4-11H2,1-3H3,(H,31,32)/t12-,13-,14+,15?,16+,17-,18-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-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-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 496.63 g/mol, XLogP of -0.31, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[4-(methylamino)-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22864661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).