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

C27H34N6O4 — CID 3179898

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

2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 3179898) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
• PubChem CID: 3179898
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide
• SMILES: CCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
• InChI: InChI=1S/C27H34N6O4/c1-4-22(27(35)28-21-12-8-9-13-21)32(17-19-10-6-5-7-11-19)25(34)18-33-30-26(29-31-33)20-14-15-23(36-2)24(16-20)37-3/h5-7,10-11,14-16,21-22H,4,8-9,12-13,17-18H2,1-3H3,(H,28,35)
• InChIKey: JMGFJUIFBIYPDC-UHFFFAOYSA-N
• XLogP: 3.22
• 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	506.61
LogP ≤ 5	3.22
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-cyclopentylbutanamide?

The IUPAC name of 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide (CID 3179898) is 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide.

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

The canonical SMILES for 2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)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-cyclopentylbutanamide?

The InChIKey is JMGFJUIFBIYPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-4-22(27(35)28-21-12-8-9-13-21)32(17-19-10-6-5-7-11-19)25(34)18-33-30-26(29-31-33)20-14-15-23(36-2)24(16-20)37-3/h5-7,10-11,14-16,21-22H,4,8-9,12-13,17-18H2,1-3H3,(H,28,35).

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

2-[benzyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 506.61 g/mol, XLogP of 3.22, 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-cyclopentylbutanamide is sourced from PubChem (CID 3179898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).