methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

C30H41N5O7S2 — CID 170197006

About methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 170197006) has the molecular formula C30H41N5O7S2 and a molecular weight of 647.82 g/mol. Its IUPAC name is methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 170197006
• Molecular Formula: C30H41N5O7S2
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.24
• IUPAC Name: methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: COC(=O)C1CCCN(C(=O)C(Cc2cccc(O)c2)NC(=O)C(NC(=O)CCOCCSSc2ccccn2)C(C)C)N1
• InChI: InChI=1S/C30H41N5O7S2/c1-20(2)27(33-25(37)12-15-42-16-17-43-44-26-11-4-5-13-31-26)28(38)32-24(19-21-8-6-9-22(36)18-21)29(39)35-14-7-10-23(34-35)30(40)41-3/h4-6,8-9,11,13,18,20,23-24,27,34,36H,7,10,12,14-17,19H2,1-3H3,(H,32,38)(H,33,37)
• InChIKey: CYRUPKKDHCOVJF-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 170197006) is methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is COC(=O)C1CCCN(C(=O)C(Cc2cccc(O)c2)NC(=O)C(NC(=O)CCOCCSSc2ccccn2)C(C)C)N1.

What is the InChIKey of methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is CYRUPKKDHCOVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O7S2/c1-20(2)27(33-25(37)12-15-42-16-17-43-44-26-11-4-5-13-31-26)28(38)32-24(19-21-8-6-9-22(36)18-21)29(39)35-14-7-10-23(34-35)30(40)41-3/h4-6,8-9,11,13,18,20,23-24,27,34,36H,7,10,12,14-17,19H2,1-3H3,(H,32,38)(H,33,37).

What are the key properties of methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?

methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 647.82 g/mol, XLogP of 2.47, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 170197006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).