(2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

C29H31N3O6S2 — CID 98104320

About (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide

(2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 98104320) has the molecular formula C29H31N3O6S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• PubChem CID: 98104320
• Molecular Formula: C29H31N3O6S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.17
• IUPAC Name: (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• SMILES: Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccs1
• InChI: InChI=1S/C29H31N3O6S2/c1-20-8-2-3-9-21(20)14-15-31(26(33)19-32-29(35)23-11-4-5-13-25(23)40(32,36)37)27(24-12-7-17-39-24)28(34)30-18-22-10-6-16-38-22/h2-5,7-9,11-13,17,22,27H,6,10,14-16,18-19H2,1H3,(H,30,34)/t22-,27-/m0/s1
• InChIKey: OAEDHCDXJBYRDL-CUNXSJBXSA-N
• XLogP: 3.31
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The IUPAC name of (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (CID 98104320) is (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is Cc1ccccc1CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)[C@H](C(=O)NC[C@@H]1CCCO1)c1cccs1.

What is the InChIKey of (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

The InChIKey is OAEDHCDXJBYRDL-CUNXSJBXSA-N. The full InChI is InChI=1S/C29H31N3O6S2/c1-20-8-2-3-9-21(20)14-15-31(26(33)19-32-29(35)23-11-4-5-13-25(23)40(32,36)37)27(24-12-7-17-39-24)28(34)30-18-22-10-6-16-38-22/h2-5,7-9,11-13,17,22,27H,6,10,14-16,18-19H2,1H3,(H,30,34)/t22-,27-/m0/s1.

What are the key properties of (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide?

(2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide has a molecular weight of 581.72 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(2-methylphenyl)ethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 98104320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).