N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide

C30H47N3O5S — CID 159672010

About N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide

N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide (PubChem CID 159672010) has the molecular formula C30H47N3O5S and a molecular weight of 561.79 g/mol. Its IUPAC name is N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide.

Molecular Properties

• Compound Name: N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide
• PubChem CID: 159672010
• Molecular Formula: C30H47N3O5S
• Molecular Weight: 561.79 g/mol
• Exact Mass: 561.32
• IUPAC Name: N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide
• SMILES: CSCCC(CC=O)C(=O)NC(CC(C)C)C(=O)CC(Cc1ccccc1)C(=O)NCCCCC(N)C(C)=O
• InChI: InChI=1S/C30H47N3O5S/c1-21(2)18-27(33-30(38)24(13-16-34)14-17-39-4)28(36)20-25(19-23-10-6-5-7-11-23)29(37)32-15-9-8-12-26(31)22(3)35/h5-7,10-11,16,21,24-27H,8-9,12-15,17-20,31H2,1-4H3,(H,32,37)(H,33,38)
• InChIKey: QTKKJFQKXXKTPP-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 135.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.79
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide?

The IUPAC name of N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide (CID 159672010) is N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide.

What is the SMILES notation for N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide?

The canonical SMILES for N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide is CSCCC(CC=O)C(=O)NC(CC(C)C)C(=O)CC(Cc1ccccc1)C(=O)NCCCCC(N)C(C)=O.

What is the InChIKey of N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide?

The InChIKey is QTKKJFQKXXKTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O5S/c1-21(2)18-27(33-30(38)24(13-16-34)14-17-39-4)28(36)20-25(19-23-10-6-5-7-11-23)29(37)32-15-9-8-12-26(31)22(3)35/h5-7,10-11,16,21,24-27H,8-9,12-15,17-20,31H2,1-4H3,(H,32,37)(H,33,38).

What are the key properties of N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide?

N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide has a molecular weight of 561.79 g/mol, XLogP of 3.50, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide is sourced from PubChem (CID 159672010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).