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

C28H29N3O7S2 — CID 92906668

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

(2R)-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide (PubChem CID 92906668) has the molecular formula C28H29N3O7S2 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2R)-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide
• PubChem CID: 92906668
• Molecular Formula: C28H29N3O7S2
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.14
• IUPAC Name: (2R)-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide
• SMILES: COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
• InChI: InChI=1S/C28H29N3O7S2/c1-37-20-8-4-7-19(15-20)26(27(33)29-16-21-9-5-13-38-21)30(17-22-10-6-14-39-22)25(32)18-31-28(34)23-11-2-3-12-24(23)40(31,35)36/h2-4,6-8,10-12,14-15,21,26H,5,9,13,16-18H2,1H3,(H,29,33)/t21-,26+/m0/s1
• InChIKey: SIXLIFWDGWPYSE-HFZDXXHNSA-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)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide?

The IUPAC name of (2R)-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide (CID 92906668) is (2R)-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide.

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

The canonical SMILES for (2R)-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide is COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1.

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

The InChIKey is SIXLIFWDGWPYSE-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H29N3O7S2/c1-37-20-8-4-7-19(15-20)26(27(33)29-16-21-9-5-13-38-21)30(17-22-10-6-14-39-22)25(32)18-31-28(34)23-11-2-3-12-24(23)40(31,35)36/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)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide?

(2R)-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide 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)-N-[[(2S)-oxolan-2-yl]methyl]-2-[thiophen-2-ylmethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 92906668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).