2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide

C27H36N6O4 — CID 3178740

About 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide

2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide (PubChem CID 3178740) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide
• PubChem CID: 3178740
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide
• SMILES: CCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
• InChI: InChI=1S/C27H36N6O4/c1-7-11-21(26(35)28-27(2,3)4)32(17-19-12-9-8-10-13-19)24(34)18-33-30-25(29-31-33)20-14-15-22(36-5)23(16-20)37-6/h8-10,12-16,21H,7,11,17-18H2,1-6H3,(H,28,35)
• InChIKey: KVLVAIHZZBMJTC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide?

The IUPAC name of 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide (CID 3178740) is 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide.

What is the SMILES notation for 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide?

The canonical SMILES for 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide is CCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1.

What is the InChIKey of 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide?

The InChIKey is KVLVAIHZZBMJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-7-11-21(26(35)28-27(2,3)4)32(17-19-12-9-8-10-13-19)24(34)18-33-30-25(29-31-33)20-14-15-22(36-5)23(16-20)37-6/h8-10,12-16,21H,7,11,17-18H2,1-6H3,(H,28,35).

What are the key properties of 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide?

2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide has a molecular weight of 508.62 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butylpentanamide is sourced from PubChem (CID 3178740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).