5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid

C28H32N4O8S2 — CID 166633721

About 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid

5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid (PubChem CID 166633721) has the molecular formula C28H32N4O8S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid
• PubChem CID: 166633721
• Molecular Formula: C28H32N4O8S2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.17
• IUPAC Name: 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)s3)c2CSC[C@H](C(=O)N(C)C)NC1=O
• InChI: InChI=1S/C28H32N4O8S2/c1-15(33)32-11-5-8-21(32)25(35)29-19-12-40-28(39)17-7-4-6-16(22-9-10-23(42-22)27(37)38)18(17)13-41-14-20(30-24(19)34)26(36)31(2)3/h4,6-7,9-10,19-21H,5,8,11-14H2,1-3H3,(H,29,35)(H,30,34)(H,37,38)/t19-,20-,21+/m1/s1
• InChIKey: HWZVIVVGNNUAAA-NJYVYQBISA-N
• XLogP: 1.59
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid (CID 166633721) is 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C(=O)O)s3)c2CSC[C@H](C(=O)N(C)C)NC1=O.

What is the InChIKey of 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid?

The InChIKey is HWZVIVVGNNUAAA-NJYVYQBISA-N. The full InChI is InChI=1S/C28H32N4O8S2/c1-15(33)32-11-5-8-21(32)25(35)29-19-12-40-28(39)17-7-4-6-16(22-9-10-23(42-22)27(37)38)18(17)13-41-14-20(30-24(19)34)26(36)31(2)3/h4,6-7,9-10,19-21H,5,8,11-14H2,1-3H3,(H,29,35)(H,30,34)(H,37,38)/t19-,20-,21+/m1/s1.

What are the key properties of 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid?

5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid has a molecular weight of 616.72 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5S,8R)-8-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166633721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).