(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

C28H27N5O5S — CID 98105419

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 98105419) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 98105419
• Molecular Formula: C28H27N5O5S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.17
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
• SMILES: COc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1OC
• InChI: InChI=1S/C28H27N5O5S/c1-36-24-12-11-19(15-25(24)37-2)27(28(35)29-16-20-7-5-13-38-20)32(17-21-8-6-14-39-21)26(34)18-33-23-10-4-3-9-22(23)30-31-33/h3-15,27H,16-18H2,1-2H3,(H,29,35)/t27-/m0/s1
• InChIKey: GDHYIZVQEHBYHE-MHZLTWQESA-N
• XLogP: 4.19
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide (CID 98105419) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide is COc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1OC.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?

The InChIKey is GDHYIZVQEHBYHE-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-36-24-12-11-19(15-25(24)37-2)27(28(35)29-16-20-7-5-13-38-20)32(17-21-8-6-14-39-21)26(34)18-33-23-10-4-3-9-22(23)30-31-33/h3-15,27H,16-18H2,1-2H3,(H,29,35)/t27-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 545.62 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 98105419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).