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-methoxybenzoic acid

C31H36N4O9S — CID 166625271

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-methoxybenzoic 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-methoxybenzoic acid (PubChem CID 166625271) has the molecular formula C31H36N4O9S and a molecular weight of 640.72 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-methoxybenzoic 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-methoxybenzoic acid
• PubChem CID: 166625271
• Molecular Formula: C31H36N4O9S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.22
• 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-methoxybenzoic acid
• SMILES: COc1cc(-c2cccc3c2CSC[C@H](C(=O)N(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)COC3=O)ccc1C(=O)O
• InChI: InChI=1S/C31H36N4O9S/c1-17(36)35-12-6-9-25(35)28(38)32-23-14-44-31(42)20-8-5-7-19(18-10-11-21(30(40)41)26(13-18)43-4)22(20)15-45-16-24(33-27(23)37)29(39)34(2)3/h5,7-8,10-11,13,23-25H,6,9,12,14-16H2,1-4H3,(H,32,38)(H,33,37)(H,40,41)/t23-,24-,25+/m1/s1
• InChIKey: LPYVFVOKPKLPHQ-SDHSZQHLSA-N
• XLogP: 1.53
• TPSA: 171.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methoxybenzoic 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-methoxybenzoic acid (CID 166625271) 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-methoxybenzoic 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-methoxybenzoic 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-methoxybenzoic acid is COc1cc(-c2cccc3c2CSC[C@H](C(=O)N(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)COC3=O)ccc1C(=O)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-methoxybenzoic acid?

The InChIKey is LPYVFVOKPKLPHQ-SDHSZQHLSA-N. The full InChI is InChI=1S/C31H36N4O9S/c1-17(36)35-12-6-9-25(35)28(38)32-23-14-44-31(42)20-8-5-7-19(18-10-11-21(30(40)41)26(13-18)43-4)22(20)15-45-16-24(33-27(23)37)29(39)34(2)3/h5,7-8,10-11,13,23-25H,6,9,12,14-16H2,1-4H3,(H,32,38)(H,33,37)(H,40,41)/t23-,24-,25+/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-methoxybenzoic 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-methoxybenzoic acid has a molecular weight of 640.72 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-methoxybenzoic acid is sourced from PubChem (CID 166625271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).