3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate

C22H32N2O10 — CID 88554887

IUPAC3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCOC(=O)C(=C)C
InChIInChI=1S/C22H32N2O10/c1-15(2)21(29)33-11-5-9-31-19(27)13-17(25)23-7-8-24-18(26)14-20(28)32-10-6-12-34-22(30)16(3)4/h1,3,5-14H2,2,4H3,(H,23,25)(H,24,26)
InChIKeyHNFDIKZSOJPXFB-UHFFFAOYSA-N
MW484.50 g/mol
LogP0.10
Rot. Bonds17

About 3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate

3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate (PubChem CID 88554887) has the molecular formula C22H32N2O10 and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate
PubChem CID88554887
Molecular FormulaC22H32N2O10
Molecular Weight484.50 g/mol
Exact Mass484.21
IUPAC Name3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCOC(=O)C(=C)C
InChIInChI=1S/C22H32N2O10/c1-15(2)21(29)33-11-5-9-31-19(27)13-17(25)23-7-8-24-18(26)14-20(28)32-10-6-12-34-22(30)16(3)4/h1,3,5-14H2,2,4H3,(H,23,25)(H,24,26)
InChIKeyHNFDIKZSOJPXFB-UHFFFAOYSA-N
XLogP0.10
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate?
The IUPAC name of 3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate (CID 88554887) is 3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCOC(=O)C(=C)C.
What is the InChIKey of 3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate?
The InChIKey is HNFDIKZSOJPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O10/c1-15(2)21(29)33-11-5-9-31-19(27)13-17(25)23-7-8-24-18(26)14-20(28)32-10-6-12-34-22(30)16(3)4/h1,3,5-14H2,2,4H3,(H,23,25)(H,24,26).
What are the key properties of 3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate?
3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate has a molecular weight of 484.50 g/mol, XLogP of 0.10, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[3-[3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 88554887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).