methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

C22H27N3O8S — CID 162652292

About methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (PubChem CID 162652292) has the molecular formula C22H27N3O8S and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.

Molecular Properties

• Compound Name: methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
• PubChem CID: 162652292
• Molecular Formula: C22H27N3O8S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.15
• IUPAC Name: methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
• SMILES: COC(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(C)=O)C(=O)N1
• InChI: InChI=1S/C22H27N3O8S/c1-12(26)25-8-14(27)7-18(25)20(29)23-16-9-33-21(30)15-6-4-3-5-13(15)10-34-11-17(22(31)32-2)24-19(16)28/h3-6,14,16-18,27H,7-11H2,1-2H3,(H,23,29)(H,24,28)/t14-,16-,17-,18+/m1/s1
• InChIKey: HPMCMMCTGAUUBV-DDBAPUKQSA-N
• XLogP: -0.79
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?

The IUPAC name of methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (CID 162652292) is methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.

What is the SMILES notation for methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?

The canonical SMILES for methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is COC(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(C)=O)C(=O)N1.

What is the InChIKey of methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?

The InChIKey is HPMCMMCTGAUUBV-DDBAPUKQSA-N. The full InChI is InChI=1S/C22H27N3O8S/c1-12(26)25-8-14(27)7-18(25)20(29)23-16-9-33-21(30)15-6-4-3-5-13(15)10-34-11-17(22(31)32-2)24-19(16)28/h3-6,14,16-18,27H,7-11H2,1-2H3,(H,23,29)(H,24,28)/t14-,16-,17-,18+/m1/s1.

What are the key properties of methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?

methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate has a molecular weight of 493.54 g/mol, XLogP of -0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,8R)-8-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is sourced from PubChem (CID 162652292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).