tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

C32H53N5O11 — CID 59440159

About tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate

tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (PubChem CID 59440159) has the molecular formula C32H53N5O11 and a molecular weight of 683.80 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
• PubChem CID: 59440159
• Molecular Formula: C32H53N5O11
• Molecular Weight: 683.80 g/mol
• Exact Mass: 683.37
• IUPAC Name: tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
• SMILES: COCCOCCOCCN(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)OC(C)(C)C)c1cc(CO)cc(CO)c1
• InChI: InChI=1S/C32H53N5O11/c1-32(2,3)48-31(44)7-8-33-28(41)19-35-30(43)21-36-29(42)20-34-27(40)6-5-9-37(10-11-46-14-15-47-13-12-45-4)26-17-24(22-38)16-25(18-26)23-39/h16-18,38-39H,5-15,19-23H2,1-4H3,(H,33,41)(H,34,40)(H,35,43)(H,36,42)
• InChIKey: YFVCWTCHMRUXEV-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 214.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.80
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate (CID 59440159) is tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is COCCOCCOCCN(CCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCC(=O)OC(C)(C)C)c1cc(CO)cc(CO)c1.

What is the InChIKey of tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

The InChIKey is YFVCWTCHMRUXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N5O11/c1-32(2,3)48-31(44)7-8-33-28(41)19-35-30(43)21-36-29(42)20-34-27(40)6-5-9-37(10-11-46-14-15-47-13-12-45-4)26-17-24(22-38)16-25(18-26)23-39/h16-18,38-39H,5-15,19-23H2,1-4H3,(H,33,41)(H,34,40)(H,35,43)(H,36,42).

What are the key properties of tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate?

tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate has a molecular weight of 683.80 g/mol, XLogP of -0.87, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[[2-[[2-[4-[3,5-bis(hydroxymethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 59440159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).