N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide

C36H53N7O11 — CID 163845813

About N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide

N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide (PubChem CID 163845813) has the molecular formula C36H53N7O11 and a molecular weight of 759.86 g/mol. Its IUPAC name is N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide.

Molecular Properties

• Compound Name: N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide
• PubChem CID: 163845813
• Molecular Formula: C36H53N7O11
• Molecular Weight: 759.86 g/mol
• Exact Mass: 759.38
• IUPAC Name: N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide
• SMILES: CCC(CCC(=O)NCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
• InChI: InChI=1S/C36H53N7O11/c1-2-26(34(37)50)10-11-29(45)38-15-6-7-16-40-35(51)27(22-25-8-4-3-5-9-25)42-36(52)28(23-44)41-31(47)24-54-21-20-53-19-17-39-30(46)14-18-43-32(48)12-13-33(43)49/h3-5,8-9,12-13,26-28,44H,2,6-7,10-11,14-24H2,1H3,(H2,37,50)(H,38,45)(H,39,46)(H,40,51)(H,41,47)(H,42,52)
• InChIKey: ITBICUYMEGMBKB-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 264.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.86
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide?

The IUPAC name of N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide (CID 163845813) is N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide.

What is the SMILES notation for N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide?

The canonical SMILES for N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide is CCC(CCC(=O)NCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.

What is the InChIKey of N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide?

The InChIKey is ITBICUYMEGMBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O11/c1-2-26(34(37)50)10-11-29(45)38-15-6-7-16-40-35(51)27(22-25-8-4-3-5-9-25)42-36(52)28(23-44)41-31(47)24-54-21-20-53-19-17-39-30(46)14-18-43-32(48)12-13-33(43)49/h3-5,8-9,12-13,26-28,44H,2,6-7,10-11,14-24H2,1H3,(H2,37,50)(H,38,45)(H,39,46)(H,40,51)(H,41,47)(H,42,52).

What are the key properties of N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide?

N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide has a molecular weight of 759.86 g/mol, XLogP of -2.04, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[2-[[2-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide is sourced from PubChem (CID 163845813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).