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

C25H41N4O5S+ — CID 10006489

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

(4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10006489) has the molecular formula C25H41N4O5S+ and a molecular weight of 509.69 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-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-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10006489
• Molecular Formula: C25H41N4O5S+
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.28
• IUPAC Name: (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-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](CC(=O)NCCC4CC[N+](C)(C)CC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H40N4O5S/c1-14-21-20(15(2)30)24(32)28(21)22(25(33)34)23(14)35-18-11-17(27-13-18)12-19(31)26-8-5-16-6-9-29(3,4)10-7-16/h14-18,20-21,27,30H,5-13H2,1-4H3,(H-,26,31,33,34)/p+1/t14-,15-,17+,18+,20-,21-/m1/s1
• InChIKey: XGOWSEIGSGISPZ-UVPDMZIZSA-O
• XLogP: 0.99
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-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-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10006489) is (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-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-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-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-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-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](CC(=O)NCCC4CC[N+](C)(C)CC4)C3)[C@H](C)[C@H]12.

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

The InChIKey is XGOWSEIGSGISPZ-UVPDMZIZSA-O. The full InChI is InChI=1S/C25H40N4O5S/c1-14-21-20(15(2)30)24(32)28(21)22(25(33)34)23(14)35-18-11-17(27-13-18)12-19(31)26-8-5-16-6-9-29(3,4)10-7-16/h14-18,20-21,27,30H,5-13H2,1-4H3,(H-,26,31,33,34)/p+1/t14-,15-,17+,18+,20-,21-/m1/s1.

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

(4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 509.69 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(1,1-dimethylpiperidin-1-ium-4-yl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10006489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).