(2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide

C32H38N6O5 — CID 98097113

About (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide

(2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide (PubChem CID 98097113) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 98097113
• Molecular Formula: C32H38N6O5
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.29
• IUPAC Name: (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(c3cccc4c3CCCC4)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC
• InChI: InChI=1S/C32H38N6O5/c1-20-14-16-26(43-20)29(31(40)33-32(2,3)4)38(24-13-9-11-21-10-7-8-12-23(21)24)28(39)19-37-35-30(34-36-37)22-15-17-25(41-5)27(18-22)42-6/h9,11,13-18,29H,7-8,10,12,19H2,1-6H3,(H,33,40)/t29-/m0/s1
• InChIKey: LILGRPFYQUWRJQ-LJAQVGFWSA-N
• XLogP: 4.83
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide (CID 98097113) is (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide is COc1ccc(-c2nnn(CC(=O)N(c3cccc4c3CCCC4)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1OC.

What is the InChIKey of (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is LILGRPFYQUWRJQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-20-14-16-26(43-20)29(31(40)33-32(2,3)4)38(24-13-9-11-21-10-7-8-12-23(21)24)28(39)19-37-35-30(34-36-37)22-15-17-25(41-5)27(18-22)42-6/h9,11,13-18,29H,7-8,10,12,19H2,1-6H3,(H,33,40)/t29-/m0/s1.

What are the key properties of (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide?

(2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 586.69 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 98097113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).