2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid

C30H34N4O8S2 — CID 166629187

About 2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid

2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 166629187) has the molecular formula C30H34N4O8S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is 2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid
• PubChem CID: 166629187
• Molecular Formula: C30H34N4O8S2
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.18
• IUPAC Name: 2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid
• SMILES: CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CSc2ccccc2C(=O)O)C(=O)N1
• InChI: InChI=1S/C30H34N4O8S2/c1-33(2)28(38)22-16-43-15-18-8-3-4-9-19(18)30(41)42-14-21(26(36)32-22)31-27(37)23-11-7-13-34(23)25(35)17-44-24-12-6-5-10-20(24)29(39)40/h3-6,8-10,12,21-23H,7,11,13-17H2,1-2H3,(H,31,37)(H,32,36)(H,39,40)/t21-,22-,23+/m1/s1
• InChIKey: YXTNPSRXQJCEBS-ZLNRFVROSA-N
• XLogP: 1.63
• TPSA: 162.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid (CID 166629187) is 2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid.

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

The canonical SMILES for 2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid is CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CSc2ccccc2C(=O)O)C(=O)N1.

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

The InChIKey is YXTNPSRXQJCEBS-ZLNRFVROSA-N. The full InChI is InChI=1S/C30H34N4O8S2/c1-33(2)28(38)22-16-43-15-18-8-3-4-9-19(18)30(41)42-14-21(26(36)32-22)31-27(37)23-11-7-13-34(23)25(35)17-44-24-12-6-5-10-20(24)29(39)40/h3-6,8-10,12,21-23H,7,11,13-17H2,1-2H3,(H,31,37)(H,32,36)(H,39,40)/t21-,22-,23+/m1/s1.

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

2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 642.76 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-2-[[(5S,8R)-5-(dimethylcarbamoyl)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-8-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 166629187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).