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

C19H31N3O5 — CID 163503622

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 163503622) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 163503622
• Molecular Formula: C19H31N3O5
• Molecular Weight: 381.47 g/mol
• Exact Mass: 381.23
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNCC[C@@H](O)[C@@H]1CC(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CCN1
• InChI: InChI=1S/C19H31N3O5/c1-9-14(11-4-7-21-12(8-11)13(24)5-6-20-3)17(19(26)27)22-16(9)15(10(2)23)18(22)25/h9-13,15-16,20-21,23-24H,4-8H2,1-3H3,(H,26,27)/t9-,10+,11?,12-,13+,15+,16+/m0/s1
• InChIKey: CWTUBEYNEDLIQF-UDAODIKCSA-N
• XLogP: -0.48
• TPSA: 122.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.47
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 163503622) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNCC[C@@H](O)[C@@H]1CC(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CCN1.

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

The InChIKey is CWTUBEYNEDLIQF-UDAODIKCSA-N. The full InChI is InChI=1S/C19H31N3O5/c1-9-14(11-4-7-21-12(8-11)13(24)5-6-20-3)17(19(26)27)22-16(9)15(10(2)23)18(22)25/h9-13,15-16,20-21,23-24H,4-8H2,1-3H3,(H,26,27)/t9-,10+,11?,12-,13+,15+,16+/m0/s1.

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of -0.48, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2S)-2-[(1R)-1-hydroxy-3-(methylamino)propyl]piperidin-4-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 163503622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).