3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid

C30H37N5O7S — CID 91171991

About 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid

3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 91171991) has the molecular formula C30H37N5O7S and a molecular weight of 611.72 g/mol. Its IUPAC name is 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
• PubChem CID: 91171991
• Molecular Formula: C30H37N5O7S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.24
• IUPAC Name: 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(NC(=O)CN(CCC(C)C)C(=O)CN(CCC(=O)O)S(=O)c2ccoc2)cc1
• InChI: InChI=1S/C30H37N5O7S/c1-21(2)12-15-34(28(37)19-35(16-13-29(38)39)43(41)25-14-17-42-20-25)18-27(36)31-23-8-10-24(11-9-23)32-30(40)33-26-7-5-4-6-22(26)3/h4-11,14,17,20-21H,12-13,15-16,18-19H2,1-3H3,(H,31,36)(H,38,39)(H2,32,33,40)
• InChIKey: UENXRYURICYLEZ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 161.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

The IUPAC name of 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid (CID 91171991) is 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid.

What is the SMILES notation for 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

The canonical SMILES for 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(NC(=O)CN(CCC(C)C)C(=O)CN(CCC(=O)O)S(=O)c2ccoc2)cc1.

What is the InChIKey of 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

The InChIKey is UENXRYURICYLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O7S/c1-21(2)12-15-34(28(37)19-35(16-13-29(38)39)43(41)25-14-17-42-20-25)18-27(36)31-23-8-10-24(11-9-23)32-30(40)33-26-7-5-4-6-22(26)3/h4-11,14,17,20-21H,12-13,15-16,18-19H2,1-3H3,(H,31,36)(H,38,39)(H2,32,33,40).

What are the key properties of 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid?

3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 611.72 g/mol, XLogP of 4.54, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[furan-3-ylsulfinyl-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 91171991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).