2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate

C31H42N2O13 — CID 59260405

About 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate

2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate (PubChem CID 59260405) has the molecular formula C31H42N2O13 and a molecular weight of 650.68 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate.

Molecular Properties

• Compound Name: 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
• PubChem CID: 59260405
• Molecular Formula: C31H42N2O13
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.27
• IUPAC Name: 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
• SMILES: C=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
• InChI: InChI=1S/C31H42N2O13/c1-4-26(36)44-18-19-45-27(37)8-6-5-7-15-43-28(38)20-24(34)32-13-14-33-25(35)21-29(39)46-17-16-42-23-11-9-22(10-12-23)30(40)31(2,3)41/h4,9-12,41H,1,5-8,13-21H2,2-3H3,(H,32,34)(H,33,35)
• InChIKey: ZNNBVLSFUKQVFB-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 209.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate?

The IUPAC name of 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate (CID 59260405) is 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate.

What is the SMILES notation for 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate?

The canonical SMILES for 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate is C=CC(=O)OCCOC(=O)CCCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.

What is the InChIKey of 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate?

The InChIKey is ZNNBVLSFUKQVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O13/c1-4-26(36)44-18-19-45-27(37)8-6-5-7-15-43-28(38)20-24(34)32-13-14-33-25(35)21-29(39)46-17-16-42-23-11-9-22(10-12-23)30(40)31(2,3)41/h4,9-12,41H,1,5-8,13-21H2,2-3H3,(H,32,34)(H,33,35).

What are the key properties of 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate?

2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate has a molecular weight of 650.68 g/mol, XLogP of 0.95, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate is sourced from PubChem (CID 59260405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).