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

C27H35FN6O4 — CID 40645572

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

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide (PubChem CID 40645572) has the molecular formula C27H35FN6O4 and a molecular weight of 526.61 g/mol. Its IUPAC name is (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide
• PubChem CID: 40645572
• Molecular Formula: C27H35FN6O4
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.27
• IUPAC Name: (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide
• SMILES: CC[C@H](C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1
• InChI: InChI=1S/C27H35FN6O4/c1-6-22(27(36)29-14-13-18(2)3)33(16-19-7-10-21(28)11-8-19)25(35)17-34-31-26(30-32-34)20-9-12-23(37-4)24(15-20)38-5/h7-12,15,18,22H,6,13-14,16-17H2,1-5H3,(H,29,36)/t22-/m1/s1
• InChIKey: MZVHLMSPYDDFOP-JOCHJYFZSA-N
• XLogP: 3.47
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	3.47
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)butanamide?

The IUPAC name of (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide (CID 40645572) is (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide.

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

The canonical SMILES for (2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide is CC[C@H](C(=O)NCCC(C)C)N(Cc1ccc(F)cc1)C(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1.

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

The InChIKey is MZVHLMSPYDDFOP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35FN6O4/c1-6-22(27(36)29-14-13-18(2)3)33(16-19-7-10-21(28)11-8-19)25(35)17-34-31-26(30-32-34)20-9-12-23(37-4)24(15-20)38-5/h7-12,15,18,22H,6,13-14,16-17H2,1-5H3,(H,29,36)/t22-/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)butanamide?

(2R)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methylbutyl)butanamide has a molecular weight of 526.61 g/mol, XLogP of 3.47, 13 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)butanamide is sourced from PubChem (CID 40645572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).