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

C18H26N4O5S — CID 22855078

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22855078) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22855078
• Molecular Formula: C18H26N4O5S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.16
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C4CNCC(=O)N4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C18H26N4O5S/c1-7-14-13(8(2)23)17(25)22(14)15(18(26)27)16(7)28-9-3-10(20-4-9)11-5-19-6-12(24)21-11/h7-11,13-14,19-20,23H,3-6H2,1-2H3,(H,21,24)(H,26,27)/t7-,8-,9+,10+,11?,13-,14-/m1/s1
• InChIKey: RZXLDPMXPMUMLL-DXWFBNGCSA-N
• XLogP: -1.31
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	-1.31
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]-4-methyl-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22855078) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-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-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C4CNCC(=O)N4)C3)[C@H](C)[C@H]12.

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

The InChIKey is RZXLDPMXPMUMLL-DXWFBNGCSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-7-14-13(8(2)23)17(25)22(14)15(18(26)27)16(7)28-9-3-10(20-4-9)11-5-19-6-12(24)21-11/h7-11,13-14,19-20,23H,3-6H2,1-2H3,(H,21,24)(H,26,27)/t7-,8-,9+,10+,11?,13-,14-/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of -1.31, 5 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]-4-methyl-7-oxo-3-[(3S,5S)-5-(6-oxopiperazin-2-yl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22855078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).