4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide

C24H36N6O6S — CID 171831062

About 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide

4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide (PubChem CID 171831062) has the molecular formula C24H36N6O6S and a molecular weight of 536.66 g/mol. Its IUPAC name is 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide.

Molecular Properties

• Compound Name: 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide
• PubChem CID: 171831062
• Molecular Formula: C24H36N6O6S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.24
• IUPAC Name: 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide
• SMILES: CNC(=O)CCC(C)(C)SCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC=O
• InChI: InChI=1S/C24H36N6O6S/c1-24(2,10-9-19(32)25-3)37-16-29-21(34)13-28-23(36)18(11-17-7-5-4-6-8-17)30-22(35)14-27-20(33)12-26-15-31/h4-8,15,18H,9-14,16H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,36)(H,29,34)(H,30,35)
• InChIKey: AORJDYWASFMTNF-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 174.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide?

The IUPAC name of 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide (CID 171831062) is 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide.

What is the SMILES notation for 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide?

The canonical SMILES for 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide is CNC(=O)CCC(C)(C)SCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC=O.

What is the InChIKey of 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide?

The InChIKey is AORJDYWASFMTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O6S/c1-24(2,10-9-19(32)25-3)37-16-29-21(34)13-28-23(36)18(11-17-7-5-4-6-8-17)30-22(35)14-27-20(33)12-26-15-31/h4-8,15,18H,9-14,16H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,36)(H,29,34)(H,30,35).

What are the key properties of 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide?

4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide has a molecular weight of 536.66 g/mol, XLogP of -1.20, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[[2-[[2-[(2-formamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide is sourced from PubChem (CID 171831062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).