ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate

C28H39N5O5 — CID 20616496

About ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate

ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate (PubChem CID 20616496) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate
• PubChem CID: 20616496
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate
• SMILES: CCOC(=O)CCNCC(=O)N(CCC(C)C)CC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1
• InChI: InChI=1S/C28H39N5O5/c1-5-38-27(36)14-16-29-18-26(35)33(17-15-20(2)3)19-25(34)30-22-10-12-23(13-11-22)31-28(37)32-24-9-7-6-8-21(24)4/h6-13,20,29H,5,14-19H2,1-4H3,(H,30,34)(H2,31,32,37)
• InChIKey: CCMRGORWKFMRFS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate (CID 20616496) is ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate is CCOC(=O)CCNCC(=O)N(CCC(C)C)CC(=O)Nc1ccc(NC(=O)Nc2ccccc2C)cc1.

What is the InChIKey of ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate?

The InChIKey is CCMRGORWKFMRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-5-38-27(36)14-16-29-18-26(35)33(17-15-20(2)3)19-25(34)30-22-10-12-23(13-11-22)31-28(37)32-24-9-7-6-8-21(24)4/h6-13,20,29H,5,14-19H2,1-4H3,(H,30,34)(H2,31,32,37).

What are the key properties of ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate?

ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate has a molecular weight of 525.65 g/mol, XLogP of 4.00, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 20616496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).