(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol

C26H42N2O — CID 7411937

About (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol

(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol (PubChem CID 7411937) has the molecular formula C26H42N2O and a molecular weight of 398.64 g/mol. Its IUPAC name is (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
• PubChem CID: 7411937
• Molecular Formula: C26H42N2O
• Molecular Weight: 398.64 g/mol
• Exact Mass: 398.33
• IUPAC Name: (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
• SMILES: CC(C)CCN(Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)C(C)C
• InChI: InChI=1S/C26H42N2O/c1-20(2)14-16-27(19-25(29)21(3)4)18-24-9-8-15-28(24)17-22-10-12-23(13-11-22)26(5,6)7/h8-13,15,20-21,25,29H,14,16-19H2,1-7H3/t25-/m1/s1
• InChIKey: SBDWNYZLLUVIIZ-RUZDIDTESA-N
• XLogP: 5.70
• TPSA: 28.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol?

The IUPAC name of (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol (CID 7411937) is (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol.

What is the SMILES notation for (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol?

The canonical SMILES for (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol is CC(C)CCN(Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)C(C)C.

What is the InChIKey of (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol?

The InChIKey is SBDWNYZLLUVIIZ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H42N2O/c1-20(2)14-16-27(19-25(29)21(3)4)18-24-9-8-15-28(24)17-22-10-12-23(13-11-22)26(5,6)7/h8-13,15,20-21,25,29H,14,16-19H2,1-7H3/t25-/m1/s1.

What are the key properties of (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol?

(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol has a molecular weight of 398.64 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol is sourced from PubChem (CID 7411937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).