(3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide

C26H40N2O — CID 7412213

About (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide

(3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide (PubChem CID 7412213) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide
• PubChem CID: 7412213
• Molecular Formula: C26H40N2O
• Molecular Weight: 396.62 g/mol
• Exact Mass: 396.31
• IUPAC Name: (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide
• SMILES: CC(C)[C@@H](C)N(Cc1cccn1Cc1ccccc1)C(=O)C[C@@H](C)CC(C)(C)C
• InChI: InChI=1S/C26H40N2O/c1-20(2)22(4)28(25(29)16-21(3)17-26(5,6)7)19-24-14-11-15-27(24)18-23-12-9-8-10-13-23/h8-15,20-22H,16-19H2,1-7H3/t21-,22-/m1/s1
• InChIKey: IXLXZJFRDJRYLJ-FGZHOGPDSA-N
• XLogP: 6.37
• TPSA: 25.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.62
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide?

The IUPAC name of (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide (CID 7412213) is (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide.

What is the SMILES notation for (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide?

The canonical SMILES for (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide is CC(C)[C@@H](C)N(Cc1cccn1Cc1ccccc1)C(=O)C[C@@H](C)CC(C)(C)C.

What is the InChIKey of (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide?

The InChIKey is IXLXZJFRDJRYLJ-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H40N2O/c1-20(2)22(4)28(25(29)16-21(3)17-26(5,6)7)19-24-14-11-15-27(24)18-23-12-9-8-10-13-23/h8-15,20-22H,16-19H2,1-7H3/t21-,22-/m1/s1.

What are the key properties of (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide?

(3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide has a molecular weight of 396.62 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1-benzylpyrrol-2-yl)methyl]-3,5,5-trimethyl-N-[(2R)-3-methylbutan-2-yl]hexanamide is sourced from PubChem (CID 7412213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).