(2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide

C29H33N5O7S — CID 166635827

About (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide

(2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide (PubChem CID 166635827) has the molecular formula C29H33N5O7S and a molecular weight of 595.68 g/mol. Its IUPAC name is (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 166635827
• Molecular Formula: C29H33N5O7S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.21
• IUPAC Name: (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide
• SMILES: CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)NC(=O)c2ccccc2)C(=O)N1
• InChI: InChI=1S/C29H33N5O7S/c1-33(2)27(38)22-17-42-16-19-11-6-7-12-20(19)28(39)41-15-21(25(36)31-22)30-26(37)23-13-8-14-34(23)29(40)32-24(35)18-9-4-3-5-10-18/h3-7,9-12,21-23H,8,13-17H2,1-2H3,(H,30,37)(H,31,36)(H,32,35,40)/t21-,22-,23+/m1/s1
• InChIKey: CQSVVCGAAJLSRP-ZLNRFVROSA-N
• XLogP: 1.16
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide (CID 166635827) is (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide is CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)NC(=O)c2ccccc2)C(=O)N1.

What is the InChIKey of (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is CQSVVCGAAJLSRP-ZLNRFVROSA-N. The full InChI is InChI=1S/C29H33N5O7S/c1-33(2)27(38)22-17-42-16-19-11-6-7-12-20(19)28(39)41-15-21(25(36)31-22)30-26(37)23-13-8-14-34(23)29(40)32-24(35)18-9-4-3-5-10-18/h3-7,9-12,21-23H,8,13-17H2,1-2H3,(H,30,37)(H,31,36)(H,32,35,40)/t21-,22-,23+/m1/s1.

What are the key properties of (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide?

(2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 595.68 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-N-benzoyl-2-N-[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 166635827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).