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

C23H30N4O6S — CID 67705468

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]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,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67705468) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]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,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67705468
• Molecular Formula: C23H30N4O6S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.19
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@@H]1C(C)c1cn[nH]c1
• InChI: InChI=1S/C23H30N4O6S/c1-5-6-33-23(32)26-10-15(7-16(26)11(2)14-8-24-25-9-14)34-20-12(3)18-17(13(4)28)21(29)27(18)19(20)22(30)31/h5,8-9,11-13,15-18,28H,1,6-7,10H2,2-4H3,(H,24,25)(H,30,31)/t11?,12-,13-,15+,16-,17-,18-/m1/s1
• InChIKey: FNLNNGPCYLIKDS-JEEULDKZSA-N
• XLogP: 2.17
• TPSA: 136.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]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,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67705468) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]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,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]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,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@@H]1C(C)c1cn[nH]c1.

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

The InChIKey is FNLNNGPCYLIKDS-JEEULDKZSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-5-6-33-23(32)26-10-15(7-16(26)11(2)14-8-24-25-9-14)34-20-12(3)18-17(13(4)28)21(29)27(18)19(20)22(30)31/h5,8-9,11-13,15-18,28H,1,6-7,10H2,2-4H3,(H,24,25)(H,30,31)/t11?,12-,13-,15+,16-,17-,18-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]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,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 490.58 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 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,5R)-1-prop-2-enoxycarbonyl-5-[1-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67705468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).