2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

C27H42N4O6S — CID 71336277

About 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 71336277) has the molecular formula C27H42N4O6S and a molecular weight of 550.72 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 71336277
• Molecular Formula: C27H42N4O6S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.28
• IUPAC Name: 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H42N4O6S/c1-6-18(4)23(26(35)30-22(27(36)37)15-19-10-8-7-9-11-19)31-25(34)21(14-17(2)3)29-24(33)20(28-16-32)12-13-38-5/h7-11,16-18,20-23H,6,12-15H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)(H,31,34)(H,36,37)
• InChIKey: QYIXIXYMEWWBBI-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 153.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 71336277) is 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC=O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is QYIXIXYMEWWBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O6S/c1-6-18(4)23(26(35)30-22(27(36)37)15-19-10-8-7-9-11-19)31-25(34)21(14-17(2)3)29-24(33)20(28-16-32)12-13-38-5/h7-11,16-18,20-23H,6,12-15H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)(H,31,34)(H,36,37).

What are the key properties of 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 550.72 g/mol, XLogP of 1.73, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71336277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).