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

C18H29N3O4S — CID 25254539

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

(4R,5S,6S)-3-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 25254539) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is (4R,5S,6S)-3-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(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-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 25254539
• Molecular Formula: C18H29N3O4S
• Molecular Weight: 383.51 g/mol
• Exact Mass: 383.19
• IUPAC Name: (4R,5S,6S)-3-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CCC(CN(C)C)NC3)[C@H](C)[C@H]12
• InChI: InChI=1S/C18H29N3O4S/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)26-12-6-5-11(19-7-12)8-20(3)4/h9-14,19,22H,5-8H2,1-4H3,(H,24,25)/t9-,10?,11?,12?,13-,14-/m1/s1
• InChIKey: NURVACMRSYFFCF-KWFALLGMSA-N
• XLogP: 0.56
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.51
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(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-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 25254539) is (4R,5S,6S)-3-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(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-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(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-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CCC(CN(C)C)NC3)[C@H](C)[C@H]12.

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

The InChIKey is NURVACMRSYFFCF-KWFALLGMSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)26-12-6-5-11(19-7-12)8-20(3)4/h9-14,19,22H,5-8H2,1-4H3,(H,24,25)/t9-,10?,11?,12?,13-,14-/m1/s1.

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

(4R,5S,6S)-3-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 383.51 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[6-[(dimethylamino)methyl]piperidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 25254539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).