(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide

C26H33FN6O4 — CID 40586380

About (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide (PubChem CID 40586380) has the molecular formula C26H33FN6O4 and a molecular weight of 512.59 g/mol. Its IUPAC name is (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide
• PubChem CID: 40586380
• Molecular Formula: C26H33FN6O4
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.25
• IUPAC Name: (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC
• InChI: InChI=1S/C26H33FN6O4/c1-17(2)12-13-28-26(35)18(3)32(15-19-6-9-21(27)10-7-19)24(34)16-33-30-25(29-31-33)20-8-11-22(36-4)23(14-20)37-5/h6-11,14,17-18H,12-13,15-16H2,1-5H3,(H,28,35)/t18-/m1/s1
• InChIKey: IUWUAFLSHZAQML-GOSISDBHSA-N
• XLogP: 3.08
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide?

The IUPAC name of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide (CID 40586380) is (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide.

What is the SMILES notation for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide?

The canonical SMILES for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide is COc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C)C(=O)NCCC(C)C)n2)cc1OC.

What is the InChIKey of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide?

The InChIKey is IUWUAFLSHZAQML-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33FN6O4/c1-17(2)12-13-28-26(35)18(3)32(15-19-6-9-21(27)10-7-19)24(34)16-33-30-25(29-31-33)20-8-11-22(36-4)23(14-20)37-5/h6-11,14,17-18H,12-13,15-16H2,1-5H3,(H,28,35)/t18-/m1/s1.

What are the key properties of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide?

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide has a molecular weight of 512.59 g/mol, XLogP of 3.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 40586380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).