3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid

C32H36N2O7S — CID 73399849

About 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid

3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid (PubChem CID 73399849) has the molecular formula C32H36N2O7S and a molecular weight of 592.71 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid
• PubChem CID: 73399849
• Molecular Formula: C32H36N2O7S
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.22
• IUPAC Name: 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid
• SMILES: CCCC(NC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NC(CSCc1ccccc1)C(=O)O
• InChI: InChI=1S/C32H36N2O7S/c1-5-9-25(30(36)34-26(31(37)38)17-42-16-21-10-7-6-8-11-21)33-27(35)13-12-22-19(3)24-14-23-18(2)15-40-28(23)20(4)29(24)41-32(22)39/h6-8,10-11,14-15,25-26H,5,9,12-13,16-17H2,1-4H3,(H,33,35)(H,34,36)(H,37,38)
• InChIKey: HLOACRWXXKVBNR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 138.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid?

The IUPAC name of 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid (CID 73399849) is 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid.

What is the SMILES notation for 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid?

The canonical SMILES for 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid is CCCC(NC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)NC(CSCc1ccccc1)C(=O)O.

What is the InChIKey of 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid?

The InChIKey is HLOACRWXXKVBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O7S/c1-5-9-25(30(36)34-26(31(37)38)17-42-16-21-10-7-6-8-11-21)33-27(35)13-12-22-19(3)24-14-23-18(2)15-40-28(23)20(4)29(24)41-32(22)39/h6-8,10-11,14-15,25-26H,5,9,12-13,16-17H2,1-4H3,(H,33,35)(H,34,36)(H,37,38).

What are the key properties of 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid?

3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid has a molecular weight of 592.71 g/mol, XLogP of 5.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylsulfanyl-2-[2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoylamino]propanoic acid is sourced from PubChem (CID 73399849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).