(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde

C27H46N6O5S — CID 161378882

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde (PubChem CID 161378882) has the molecular formula C27H46N6O5S and a molecular weight of 566.77 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde
• PubChem CID: 161378882
• Molecular Formula: C27H46N6O5S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.33
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde
• SMILES: CN1CCN(CC=O)CC1.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCN(CCN4CCNCC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C20H32N4O4S.C7H14N2O/c1-12-16-15(13(2)25)19(26)24(16)17(20(27)28)18(12)29-14-3-6-23(11-14)10-9-22-7-4-21-5-8-22;1-8-2-4-9(5-3-8)6-7-10/h12-16,21,25H,3-11H2,1-2H3,(H,27,28);7H,2-6H2,1H3/t12-,13-,14-,15-,16-;/m1./s1
• InChIKey: VRLKJQFSJIGUHN-CBXLNBFDSA-N
• XLogP: -0.71
• TPSA: 119.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde (CID 161378882) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde is CN1CCN(CC=O)CC1.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCN(CCN4CCNCC4)C3)[C@H](C)[C@H]12.

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

The InChIKey is VRLKJQFSJIGUHN-CBXLNBFDSA-N. The full InChI is InChI=1S/C20H32N4O4S.C7H14N2O/c1-12-16-15(13(2)25)19(26)24(16)17(20(27)28)18(12)29-14-3-6-23(11-14)10-9-22-7-4-21-5-8-22;1-8-2-4-9(5-3-8)6-7-10/h12-16,21,25H,3-11H2,1-2H3,(H,27,28);7H,2-6H2,1H3/t12-,13-,14-,15-,16-;/m1./s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde has a molecular weight of 566.77 g/mol, XLogP of -0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(2-piperazin-1-ylethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;2-(4-methylpiperazin-1-yl)acetaldehyde is sourced from PubChem (CID 161378882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).