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

C25H35N4O5S+ — CID 57145431

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

(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57145431) has the molecular formula C25H35N4O5S+ and a molecular weight of 503.65 g/mol. Its IUPAC name is (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57145431
• Molecular Formula: C25H35N4O5S+
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.23
• IUPAC Name: (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-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(S[C@@H]3CN[C@H](C(=O)N(C)CCCc4cc[n+](C)cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H34N4O5S/c1-14-20-19(15(2)30)24(32)29(20)21(25(33)34)22(14)35-17-12-18(26-13-17)23(31)28(4)9-5-6-16-7-10-27(3)11-8-16/h7-8,10-11,14-15,17-20,26,30H,5-6,9,12-13H2,1-4H3/p+1/t14-,15?,17+,18+,19-,20-/m1/s1
• InChIKey: PSSOOLNGPFBVKI-KQHYKPMWSA-O
• XLogP: 0.52
• TPSA: 114.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57145431) is (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-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(S[C@@H]3CN[C@H](C(=O)N(C)CCCc4cc[n+](C)cc4)C3)[C@H](C)[C@H]12.

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

The InChIKey is PSSOOLNGPFBVKI-KQHYKPMWSA-O. The full InChI is InChI=1S/C25H34N4O5S/c1-14-20-19(15(2)30)24(32)29(20)21(25(33)34)22(14)35-17-12-18(26-13-17)23(31)28(4)9-5-6-16-7-10-27(3)11-8-16/h7-8,10-11,14-15,17-20,26,30H,5-6,9,12-13H2,1-4H3/p+1/t14-,15?,17+,18+,19-,20-/m1/s1.

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

(4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 503.65 g/mol, XLogP of 0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-(1-hydroxyethyl)-4-methyl-3-[(3S,5S)-5-[methyl-[3-(1-methylpyridin-1-ium-4-yl)propyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57145431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).