N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide

C22H37N5O8 — CID 166850709

About N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide

N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide (PubChem CID 166850709) has the molecular formula C22H37N5O8 and a molecular weight of 499.57 g/mol. Its IUPAC name is N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide.

Molecular Properties

• Compound Name: N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide
• PubChem CID: 166850709
• Molecular Formula: C22H37N5O8
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.26
• IUPAC Name: N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide
• SMILES: C#CCNC(=O)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCO
• InChI: InChI=1S/C22H37N5O8/c1-2-8-23-22(33)7-9-24-18(29)3-5-20(31)26-11-14-34-16-17-35-15-12-27-21(32)6-4-19(30)25-10-13-28/h1,28H,3-17H2,(H,23,33)(H,24,29)(H,25,30)(H,26,31)(H,27,32)
• InChIKey: QAXYJUXUGZFERF-UHFFFAOYSA-N
• XLogP: -2.82
• TPSA: 184.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide?

The IUPAC name of N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide (CID 166850709) is N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide.

What is the SMILES notation for N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide?

The canonical SMILES for N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide is C#CCNC(=O)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCO.

What is the InChIKey of N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide?

The InChIKey is QAXYJUXUGZFERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O8/c1-2-8-23-22(33)7-9-24-18(29)3-5-20(31)26-11-14-34-16-17-35-15-12-27-21(32)6-4-19(30)25-10-13-28/h1,28H,3-17H2,(H,23,33)(H,24,29)(H,25,30)(H,26,31)(H,27,32).

What are the key properties of N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide?

N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide has a molecular weight of 499.57 g/mol, XLogP of -2.82, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide is sourced from PubChem (CID 166850709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).