methyl 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]benzoate

C31H36N4O8S — CID 166630355

About methyl 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]benzoate

methyl 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]benzoate (PubChem CID 166630355) has the molecular formula C31H36N4O8S and a molecular weight of 624.72 g/mol. Its IUPAC name is methyl 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]benzoate.

Molecular Properties

• Compound Name: methyl 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]benzoate
• PubChem CID: 166630355
• Molecular Formula: C31H36N4O8S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.23
• IUPAC Name: methyl 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]benzoate
• SMILES: COC(=O)c1ccc(-c2cccc3c2CSC[C@H](C(=O)N(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)COC3=O)cc1
• InChI: InChI=1S/C31H36N4O8S/c1-18(36)35-14-6-9-26(35)28(38)32-24-15-43-31(41)22-8-5-7-21(19-10-12-20(13-11-19)30(40)42-4)23(22)16-44-17-25(33-27(24)37)29(39)34(2)3/h5,7-8,10-13,24-26H,6,9,14-17H2,1-4H3,(H,32,38)(H,33,37)/t24-,25-,26+/m1/s1
• InChIKey: IQUXPEZGFSJPFM-CYXNTTPDSA-N
• XLogP: 1.61
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 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]benzoate?

The IUPAC name of methyl 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]benzoate (CID 166630355) is methyl 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]benzoate.

What is the SMILES notation for methyl 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]benzoate?

The canonical SMILES for methyl 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]benzoate is COC(=O)c1ccc(-c2cccc3c2CSC[C@H](C(=O)N(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)COC3=O)cc1.

What is the InChIKey of methyl 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]benzoate?

The InChIKey is IQUXPEZGFSJPFM-CYXNTTPDSA-N. The full InChI is InChI=1S/C31H36N4O8S/c1-18(36)35-14-6-9-26(35)28(38)32-24-15-43-31(41)22-8-5-7-21(19-10-12-20(13-11-19)30(40)42-4)23(22)16-44-17-25(33-27(24)37)29(39)34(2)3/h5,7-8,10-13,24-26H,6,9,14-17H2,1-4H3,(H,32,38)(H,33,37)/t24-,25-,26+/m1/s1.

What are the key properties of methyl 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]benzoate?

methyl 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]benzoate has a molecular weight of 624.72 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]benzoate is sourced from PubChem (CID 166630355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).