3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid

C32H34N2O7S — CID 73399959

About 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid

3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid (PubChem CID 73399959) has the molecular formula C32H34N2O7S and a molecular weight of 590.70 g/mol. Its IUPAC name is 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 73399959
• Molecular Formula: C32H34N2O7S
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.21
• IUPAC Name: 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
• SMILES: Cc1c(CC(=O)NC(CSCc2ccccc2)C(=O)NCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
• InChI: InChI=1S/C32H34N2O7S/c1-18-22-14-24-21-10-6-7-11-26(21)40-30(24)19(2)29(22)41-32(39)23(18)15-27(35)34-25(31(38)33-13-12-28(36)37)17-42-16-20-8-4-3-5-9-20/h3-5,8-9,14,25H,6-7,10-13,15-17H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)
• InChIKey: XLGWLAWFBNTEJV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 138.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	4.59
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-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid (CID 73399959) is 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid is Cc1c(CC(=O)NC(CSCc2ccccc2)C(=O)NCCC(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4.

What is the InChIKey of 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is XLGWLAWFBNTEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7S/c1-18-22-14-24-21-10-6-7-11-26(21)40-30(24)19(2)29(22)41-32(39)23(18)15-27(35)34-25(31(38)33-13-12-28(36)37)17-42-16-20-8-4-3-5-9-20/h3-5,8-9,14,25H,6-7,10-13,15-17H2,1-2H3,(H,33,38)(H,34,35)(H,36,37).

What are the key properties of 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?

3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 590.70 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 73399959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).