methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate

C23H25N5O4S — CID 55513921

About methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate

methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate (PubChem CID 55513921) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate
• PubChem CID: 55513921
• Molecular Formula: C23H25N5O4S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.16
• IUPAC Name: methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate
• SMILES: COC(=O)CCN(Cc1ccccc1)C(=O)c1cccc(NC(=O)CSc2nncn2C)c1
• InChI: InChI=1S/C23H25N5O4S/c1-27-16-24-26-23(27)33-15-20(29)25-19-10-6-9-18(13-19)22(31)28(12-11-21(30)32-2)14-17-7-4-3-5-8-17/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,25,29)
• InChIKey: HYXSBNGRRXUWTC-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate?

The IUPAC name of methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate (CID 55513921) is methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate?

The canonical SMILES for methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)c1cccc(NC(=O)CSc2nncn2C)c1.

What is the InChIKey of methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate?

The InChIKey is HYXSBNGRRXUWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-27-16-24-26-23(27)33-15-20(29)25-19-10-6-9-18(13-19)22(31)28(12-11-21(30)32-2)14-17-7-4-3-5-8-17/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,25,29).

What are the key properties of methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate?

methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate has a molecular weight of 467.55 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[benzyl-[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 55513921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).