ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate

C30H51N3O10 — CID 135016895

IUPACethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate
SMILESC=CCC(C(=O)OCC)N(CCN(CC(=O)OCC)CC(=O)OCC)CCN(CC(=O)OCC)C(CC=C)C(=O)OCC
InChIInChI=1S/C30H51N3O10/c1-8-15-24(29(37)42-13-6)32(18-17-31(21-26(34)39-10-3)22-27(35)40-11-4)19-20-33(23-28(36)41-12-5)25(16-9-2)30(38)43-14-7/h8-9,24-25H,1-2,10-23H2,3-7H3
InChIKeyQJYJCCPULYTIME-UHFFFAOYSA-N
MW613.75 g/mol
LogP1.60
Rot. Bonds25

About ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate

ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate (PubChem CID 135016895) has the molecular formula C30H51N3O10 and a molecular weight of 613.75 g/mol. Its IUPAC name is ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate
PubChem CID135016895
Molecular FormulaC30H51N3O10
Molecular Weight613.75 g/mol
Exact Mass613.36
IUPAC Nameethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate
SMILESC=CCC(C(=O)OCC)N(CCN(CC(=O)OCC)CC(=O)OCC)CCN(CC(=O)OCC)C(CC=C)C(=O)OCC
InChIInChI=1S/C30H51N3O10/c1-8-15-24(29(37)42-13-6)32(18-17-31(21-26(34)39-10-3)22-27(35)40-11-4)19-20-33(23-28(36)41-12-5)25(16-9-2)30(38)43-14-7/h8-9,24-25H,1-2,10-23H2,3-7H3
InChIKeyQJYJCCPULYTIME-UHFFFAOYSA-N
XLogP1.60
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate?
The IUPAC name of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate (CID 135016895) is ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate.
What is the SMILES notation for ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate?
The canonical SMILES for ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate is C=CCC(C(=O)OCC)N(CCN(CC(=O)OCC)CC(=O)OCC)CCN(CC(=O)OCC)C(CC=C)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate?
The InChIKey is QJYJCCPULYTIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O10/c1-8-15-24(29(37)42-13-6)32(18-17-31(21-26(34)39-10-3)22-27(35)40-11-4)19-20-33(23-28(36)41-12-5)25(16-9-2)30(38)43-14-7/h8-9,24-25H,1-2,10-23H2,3-7H3.
What are the key properties of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate?
ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate has a molecular weight of 613.75 g/mol, XLogP of 1.60, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate is sourced from PubChem (CID 135016895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).