2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide

C29H35N5O3 — CID 3196049

About 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 3196049) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 3196049
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide
• SMILES: CCC(C)(C)NC(=O)C(c1ccc(C(C)C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C29H35N5O3/c1-6-29(4,5)30-28(36)27(22-15-13-21(14-16-22)20(2)3)33(18-23-10-9-17-37-23)26(35)19-34-25-12-8-7-11-24(25)31-32-34/h7-17,20,27H,6,18-19H2,1-5H3,(H,30,36)
• InChIKey: ARUJQPSPFOBZJS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide (CID 3196049) is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide is CCC(C)(C)NC(=O)C(c1ccc(C(C)C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide?

The InChIKey is ARUJQPSPFOBZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-6-29(4,5)30-28(36)27(22-15-13-21(14-16-22)20(2)3)33(18-23-10-9-17-37-23)26(35)19-34-25-12-8-7-11-24(25)31-32-34/h7-17,20,27H,6,18-19H2,1-5H3,(H,30,36).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 501.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3196049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).