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

C22H33N5O5S — CID 67629655

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

(4R,5S,6S)-6-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67629655) has the molecular formula C22H33N5O5S and a molecular weight of 479.60 g/mol. Its IUPAC name is (4R,5S,6S)-6-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-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-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67629655
• Molecular Formula: C22H33N5O5S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.22
• IUPAC Name: (4R,5S,6S)-6-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C/N1CCCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H](C(C)O)[C@H]4[C@H]3C)CN2C)CC1
• InChI: InChI=1S/C22H33N5O5S/c1-12-17-16(13(2)28)21(30)27(17)18(22(31)32)19(12)33-14-9-15(24(3)10-14)20(29)26-6-4-5-25(11-23)7-8-26/h11-17,23,28H,4-10H2,1-3H3,(H,31,32)/b23-11+/t12-,13?,14+,15+,16-,17-/m1/s1
• InChIKey: DZEFWSXEBFLHPP-WYJUOYKOSA-N
• XLogP: 0.09
• TPSA: 128.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-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-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67629655) is (4R,5S,6S)-6-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-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-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-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-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C/N1CCCN(C(=O)[C@@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H](C(C)O)[C@H]4[C@H]3C)CN2C)CC1.

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

The InChIKey is DZEFWSXEBFLHPP-WYJUOYKOSA-N. The full InChI is InChI=1S/C22H33N5O5S/c1-12-17-16(13(2)28)21(30)27(17)18(22(31)32)19(12)33-14-9-15(24(3)10-14)20(29)26-6-4-5-25(11-23)7-8-26/h11-17,23,28H,4-10H2,1-3H3,(H,31,32)/b23-11+/t12-,13?,14+,15+,16-,17-/m1/s1.

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

(4R,5S,6S)-6-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 479.60 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-(1-hydroxyethyl)-3-[(3S,5S)-5-(4-methanimidoyl-1,4-diazepane-1-carbonyl)-1-methylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67629655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).