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

C18H27N3O6S — CID 15283424

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15283424) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 15283424
• Molecular Formula: C18H27N3O6S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.16
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@H](O)CNC(=O)[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/C18H27N3O6S/c1-7(22)5-20-16(24)11-4-10(6-19-11)28-15-8(2)13-12(9(3)23)17(25)21(13)14(15)18(26)27/h7-13,19,22-23H,4-6H2,1-3H3,(H,20,24)(H,26,27)/t7-,8+,9+,10-,11-,12+,13+/m0/s1
• InChIKey: ZRCZTDWXJBOCMO-RWIORTIOSA-N
• XLogP: -0.90
• TPSA: 139.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15283424) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-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]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H](O)CNC(=O)[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]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ZRCZTDWXJBOCMO-RWIORTIOSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-7(22)5-20-16(24)11-4-10(6-19-11)28-15-8(2)13-12(9(3)23)17(25)21(13)14(15)18(26)27/h7-13,19,22-23H,4-6H2,1-3H3,(H,20,24)(H,26,27)/t7-,8+,9+,10-,11-,12+,13+/m0/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of -0.90, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(2S)-2-hydroxypropyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15283424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).