(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C19H21N5O8S — CID 70555222

About (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70555222) has the molecular formula C19H21N5O8S and a molecular weight of 479.47 g/mol. Its IUPAC name is (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 70555222
• Molecular Formula: C19H21N5O8S
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.11
• IUPAC Name: (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: COC(=O)c1nnn([C@H](C)[C@H]2C(=O)N3C(C(=O)O)=C(S/C=C/NC(C)=O)C[C@H]23)c1C(=O)OC
• InChI: InChI=1S/C19H21N5O8S/c1-8(24-15(19(30)32-4)13(21-22-24)18(29)31-3)12-10-7-11(33-6-5-20-9(2)25)14(17(27)28)23(10)16(12)26/h5-6,8,10,12H,7H2,1-4H3,(H,20,25)(H,27,28)/b6-5+/t8-,10-,12-/m1/s1
• InChIKey: ANMIDTKGSPVOIW-QFCLVGRSSA-N
• XLogP: 0.28
• TPSA: 170.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70555222) is (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COC(=O)c1nnn([C@H](C)[C@H]2C(=O)N3C(C(=O)O)=C(S/C=C/NC(C)=O)C[C@H]23)c1C(=O)OC.

What is the InChIKey of (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is ANMIDTKGSPVOIW-QFCLVGRSSA-N. The full InChI is InChI=1S/C19H21N5O8S/c1-8(24-15(19(30)32-4)13(21-22-24)18(29)31-3)12-10-7-11(33-6-5-20-9(2)25)14(17(27)28)23(10)16(12)26/h5-6,8,10,12H,7H2,1-4H3,(H,20,25)(H,27,28)/b6-5+/t8-,10-,12-/m1/s1.

What are the key properties of (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 479.47 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1R)-1-[4,5-bis(methoxycarbonyl)triazol-1-yl]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70555222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).