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

C28H29N3O7S2 — CID 98104324

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

(2R)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (PubChem CID 98104324) has the molecular formula C28H29N3O7S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2R)-2-[(3-methoxyphenyl)methyl-[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-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• PubChem CID: 98104324
• Molecular Formula: C28H29N3O7S2
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.14
• IUPAC Name: (2R)-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
• SMILES: COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1
• InChI: InChI=1S/C28H29N3O7S2/c1-37-20-8-4-7-19(15-20)17-30(25(32)18-31-28(34)22-10-2-3-12-24(22)40(31,35)36)26(23-11-6-14-39-23)27(33)29-16-21-9-5-13-38-21/h2-4,6-8,10-12,14-15,21,26H,5,9,13,16-18H2,1H3,(H,29,33)/t21-,26-/m0/s1
• InChIKey: DTBYDXBQXRIHNJ-LVXARBLLSA-N
• XLogP: 2.97
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxyphenyl)methyl-[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-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide (CID 98104324) is (2R)-2-[(3-methoxyphenyl)methyl-[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-[(3-methoxyphenyl)methyl-[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-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide is COc1cccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2cccs2)c1.

What is the InChIKey of (2R)-2-[(3-methoxyphenyl)methyl-[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 DTBYDXBQXRIHNJ-LVXARBLLSA-N. The full InChI is InChI=1S/C28H29N3O7S2/c1-37-20-8-4-7-19(15-20)17-30(25(32)18-31-28(34)22-10-2-3-12-24(22)40(31,35)36)26(23-11-6-14-39-23)27(33)29-16-21-9-5-13-38-21/h2-4,6-8,10-12,14-15,21,26H,5,9,13,16-18H2,1H3,(H,29,33)/t21-,26-/m0/s1.

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

(2R)-2-[(3-methoxyphenyl)methyl-[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 583.69 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-methoxyphenyl)methyl-[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 98104324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).