4-[(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]-2,6-difluorobenzoic acid

C30H32F2N4O8S — CID 166632698

About 4-[(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]-2,6-difluorobenzoic acid

4-[(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]-2,6-difluorobenzoic acid (PubChem CID 166632698) has the molecular formula C30H32F2N4O8S and a molecular weight of 646.67 g/mol. Its IUPAC name is 4-[(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]-2,6-difluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(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]-2,6-difluorobenzoic acid
• PubChem CID: 166632698
• Molecular Formula: C30H32F2N4O8S
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.19
• IUPAC Name: 4-[(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]-2,6-difluorobenzoic acid
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3cc(F)c(C(=O)O)c(F)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
• InChI: InChI=1S/C30H32F2N4O8S/c1-15(37)36-9-5-8-24(36)27(39)33-22-12-44-30(43)18-7-4-6-17(16-10-20(31)25(29(41)42)21(32)11-16)19(18)13-45-14-23(34-26(22)38)28(40)35(2)3/h4,6-7,10-11,22-24H,5,8-9,12-14H2,1-3H3,(H,33,39)(H,34,38)(H,41,42)/t22-,23-,24+/m1/s1
• InChIKey: LOJAQLGCTHYMMK-SMIHKQSGSA-N
• XLogP: 1.80
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(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]-2,6-difluorobenzoic acid?

The IUPAC name of 4-[(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]-2,6-difluorobenzoic acid (CID 166632698) is 4-[(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]-2,6-difluorobenzoic acid.

What is the SMILES notation for 4-[(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]-2,6-difluorobenzoic acid?

The canonical SMILES for 4-[(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]-2,6-difluorobenzoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3cc(F)c(C(=O)O)c(F)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O.

What is the InChIKey of 4-[(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]-2,6-difluorobenzoic acid?

The InChIKey is LOJAQLGCTHYMMK-SMIHKQSGSA-N. The full InChI is InChI=1S/C30H32F2N4O8S/c1-15(37)36-9-5-8-24(36)27(39)33-22-12-44-30(43)18-7-4-6-17(16-10-20(31)25(29(41)42)21(32)11-16)19(18)13-45-14-23(34-26(22)38)28(40)35(2)3/h4,6-7,10-11,22-24H,5,8-9,12-14H2,1-3H3,(H,33,39)(H,34,38)(H,41,42)/t22-,23-,24+/m1/s1.

What are the key properties of 4-[(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]-2,6-difluorobenzoic acid?

4-[(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]-2,6-difluorobenzoic acid has a molecular weight of 646.67 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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]-2,6-difluorobenzoic acid is sourced from PubChem (CID 166632698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).