N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide

C27H40N2O2S — CID 92955375

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide (PubChem CID 92955375) has the molecular formula C27H40N2O2S and a molecular weight of 456.70 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide
• PubChem CID: 92955375
• Molecular Formula: C27H40N2O2S
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.28
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide
• SMILES: CCCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C[C@@H](C)CC
• InChI: InChI=1S/C27H40N2O2S/c1-5-7-8-12-15-26(30)28(18-22(3)6-2)21-27(31)29(19-24-13-10-9-11-14-24)20-25-17-16-23(4)32-25/h9-11,13-14,16-17,22H,5-8,12,15,18-21H2,1-4H3/t22-/m0/s1
• InChIKey: WYPSXFQPSGNPGP-QFIPXVFZSA-N
• XLogP: 6.43
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide (CID 92955375) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide is CCCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C[C@@H](C)CC.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide?

The InChIKey is WYPSXFQPSGNPGP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H40N2O2S/c1-5-7-8-12-15-26(30)28(18-22(3)6-2)21-27(31)29(19-24-13-10-9-11-14-24)20-25-17-16-23(4)32-25/h9-11,13-14,16-17,22H,5-8,12,15,18-21H2,1-4H3/t22-/m0/s1.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide has a molecular weight of 456.70 g/mol, XLogP of 6.43, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]heptanamide is sourced from PubChem (CID 92955375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).