4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid

C30H54N4O7 — CID 148885617

About 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid

4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid (PubChem CID 148885617) has the molecular formula C30H54N4O7 and a molecular weight of 582.78 g/mol. Its IUPAC name is 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid
• PubChem CID: 148885617
• Molecular Formula: C30H54N4O7
• Molecular Weight: 582.78 g/mol
• Exact Mass: 582.40
• IUPAC Name: 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C(CC(C)C)C(C)C)C(=O)NCC(=O)NC(CCCCNC(=O)CCC(=O)O)C(=O)C(C)C
• InChI: InChI=1S/C30H54N4O7/c1-18(2)15-22(20(5)6)29(40)34-24(16-19(3)4)30(41)32-17-26(36)33-23(28(39)21(7)8)11-9-10-14-31-25(35)12-13-27(37)38/h18-24H,9-17H2,1-8H3,(H,31,35)(H,32,41)(H,33,36)(H,34,40)(H,37,38)
• InChIKey: PDXQQWNRAPNTCN-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 170.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.78
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid (CID 148885617) is 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(CC(C)C)C(C)C)C(=O)NCC(=O)NC(CCCCNC(=O)CCC(=O)O)C(=O)C(C)C.

What is the InChIKey of 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid?

The InChIKey is PDXQQWNRAPNTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N4O7/c1-18(2)15-22(20(5)6)29(40)34-24(16-19(3)4)30(41)32-17-26(36)33-23(28(39)21(7)8)11-9-10-14-31-25(35)12-13-27(37)38/h18-24H,9-17H2,1-8H3,(H,31,35)(H,32,41)(H,33,36)(H,34,40)(H,37,38).

What are the key properties of 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid?

4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid has a molecular weight of 582.78 g/mol, XLogP of 2.81, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-methyl-5-[[2-[[4-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]pentanoyl]amino]acetyl]amino]-6-oxooctyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 148885617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).