(2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide

C27H32N6O5S — CID 98088127

About (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide

(2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide (PubChem CID 98088127) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 98088127
• Molecular Formula: C27H32N6O5S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.22
• IUPAC Name: (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC
• InChI: InChI=1S/C27H32N6O5S/c1-17-9-11-21(38-17)24(26(35)28-27(2,3)4)32(15-19-8-7-13-39-19)23(34)16-33-30-25(29-31-33)18-10-12-20(36-5)22(14-18)37-6/h7-14,24H,15-16H2,1-6H3,(H,28,35)/t24-/m1/s1
• InChIKey: XTGRSGHRYISQDJ-XMMPIXPASA-N
• XLogP: 4.01
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide (CID 98088127) is (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC.

What is the InChIKey of (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is XTGRSGHRYISQDJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-17-9-11-21(38-17)24(26(35)28-27(2,3)4)32(15-19-8-7-13-39-19)23(34)16-33-30-25(29-31-33)18-10-12-20(36-5)22(14-18)37-6/h7-14,24H,15-16H2,1-6H3,(H,28,35)/t24-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide?

(2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 552.66 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 98088127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).