N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide

C30H36N6O6 — CID 3174629

About N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide

N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide (PubChem CID 3174629) has the molecular formula C30H36N6O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide
• PubChem CID: 3174629
• Molecular Formula: C30H36N6O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.27
• IUPAC Name: N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)C(C(=O)NC(C)(C)C)c3ccco3)n2)cc1
• InChI: InChI=1S/C30H36N6O6/c1-30(2,3)31-29(38)27(24-8-7-17-42-24)35(16-15-20-9-14-23(40-5)25(18-20)41-6)26(37)19-36-33-28(32-34-36)21-10-12-22(39-4)13-11-21/h7-14,17-18,27H,15-16,19H2,1-6H3,(H,31,38)
• InChIKey: NAOKRZVLMBBCES-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 133.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide?

The IUPAC name of N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide (CID 3174629) is N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide.

What is the SMILES notation for N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide?

The canonical SMILES for N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide is COc1ccc(-c2nnn(CC(=O)N(CCc3ccc(OC)c(OC)c3)C(C(=O)NC(C)(C)C)c3ccco3)n2)cc1.

What is the InChIKey of N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide?

The InChIKey is NAOKRZVLMBBCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O6/c1-30(2,3)31-29(38)27(24-8-7-17-42-24)35(16-15-20-9-14-23(40-5)25(18-20)41-6)26(37)19-36-33-28(32-34-36)21-10-12-22(39-4)13-11-21/h7-14,17-18,27H,15-16,19H2,1-6H3,(H,31,38).

What are the key properties of N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide?

N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide has a molecular weight of 576.65 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(furan-2-yl)acetamide is sourced from PubChem (CID 3174629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).