3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid

C30H45N7O8S — CID 170791901

About 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid

3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid (PubChem CID 170791901) has the molecular formula C30H45N7O8S and a molecular weight of 663.80 g/mol. Its IUPAC name is 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
• PubChem CID: 170791901
• Molecular Formula: C30H45N7O8S
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.31
• IUPAC Name: 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid
• SMILES: CSC(CC(=O)O)C(=O)NCCN1CCN(C(=O)CCCOCCOCCOCCOc2ccc(-c3nnc(C)nn3)cc2)CC1
• InChI: InChI=1S/C30H45N7O8S/c1-23-32-34-29(35-33-23)24-5-7-25(8-6-24)45-21-20-44-19-18-43-17-16-42-15-3-4-27(38)37-13-11-36(12-14-37)10-9-31-30(41)26(46-2)22-28(39)40/h5-8,26H,3-4,9-22H2,1-2H3,(H,31,41)(H,39,40)
• InChIKey: XZYHGESOFDEZDH-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 178.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid (CID 170791901) is 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid is CSC(CC(=O)O)C(=O)NCCN1CCN(C(=O)CCCOCCOCCOCCOc2ccc(-c3nnc(C)nn3)cc2)CC1.

What is the InChIKey of 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid?

The InChIKey is XZYHGESOFDEZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O8S/c1-23-32-34-29(35-33-23)24-5-7-25(8-6-24)45-21-20-44-19-18-43-17-16-42-15-3-4-27(38)37-13-11-36(12-14-37)10-9-31-30(41)26(46-2)22-28(39)40/h5-8,26H,3-4,9-22H2,1-2H3,(H,31,41)(H,39,40).

What are the key properties of 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid?

3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid has a molecular weight of 663.80 g/mol, XLogP of 0.92, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylsulfanyl-4-[2-[4-[4-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]butanoyl]piperazin-1-yl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 170791901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).