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

C21H26N4O7S — CID 10005285

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10005285) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10005285
• Molecular Formula: C21H26N4O7S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.15
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-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](CNC(=O)c4cc(=O)c(O)c[nH]4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H26N4O7S/c1-8-16-15(9(2)26)20(30)25(16)17(21(31)32)18(8)33-11-3-10(22-6-11)5-24-19(29)12-4-13(27)14(28)7-23-12/h4,7-11,15-16,22,26,28H,3,5-6H2,1-2H3,(H,23,27)(H,24,29)(H,31,32)/t8-,9-,10+,11+,15-,16-/m1/s1
• InChIKey: AYKRTVGDTXYHOH-GDGCIOESSA-N
• XLogP: -0.57
• TPSA: 172.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10005285) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-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](CNC(=O)c4cc(=O)c(O)c[nH]4)C3)[C@H](C)[C@H]12.

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

The InChIKey is AYKRTVGDTXYHOH-GDGCIOESSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-8-16-15(9(2)26)20(30)25(16)17(21(31)32)18(8)33-11-3-10(22-6-11)5-24-19(29)12-4-13(27)14(28)7-23-12/h4,7-11,15-16,22,26,28H,3,5-6H2,1-2H3,(H,23,27)(H,24,29)(H,31,32)/t8-,9-,10+,11+,15-,16-/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 478.53 g/mol, XLogP of -0.57, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10005285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).