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

C33H55N3O10 — CID 135016897

IUPACethyl 2-[bis[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)C(CC=C)C(=O)OCC)CCN(CC(=O)OCC)C(CC=C)C(=O)OCC
InChIInChI=1S/C33H55N3O10/c1-9-17-26(31(39)44-14-6)34(20-22-35(24-29(37)42-12-4)27(18-10-2)32(40)45-15-7)21-23-36(25-30(38)43-13-5)28(19-11-3)33(41)46-16-8/h9-11,26-28H,1-3,12-25H2,4-8H3
InChIKeyIHQHGQHOMXCIRJ-UHFFFAOYSA-N
MW653.81 g/mol
LogP2.54
Rot. Bonds27

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

ethyl 2-[bis[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate (PubChem CID 135016897) has the molecular formula C33H55N3O10 and a molecular weight of 653.81 g/mol. Its IUPAC name is ethyl 2-[bis[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[bis[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate
PubChem CID135016897
Molecular FormulaC33H55N3O10
Molecular Weight653.81 g/mol
Exact Mass653.39
IUPAC Nameethyl 2-[bis[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)C(CC=C)C(=O)OCC)CCN(CC(=O)OCC)C(CC=C)C(=O)OCC
InChIInChI=1S/C33H55N3O10/c1-9-17-26(31(39)44-14-6)34(20-22-35(24-29(37)42-12-4)27(18-10-2)32(40)45-15-7)21-23-36(25-30(38)43-13-5)28(19-11-3)33(41)46-16-8/h9-11,26-28H,1-3,12-25H2,4-8H3
InChIKeyIHQHGQHOMXCIRJ-UHFFFAOYSA-N
XLogP2.54
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 52.54
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[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-[bis[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate (CID 135016897) is ethyl 2-[bis[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-[bis[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-[bis[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)C(CC=C)C(=O)OCC)CCN(CC(=O)OCC)C(CC=C)C(=O)OCC.
What is the InChIKey of ethyl 2-[bis[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate?
The InChIKey is IHQHGQHOMXCIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O10/c1-9-17-26(31(39)44-14-6)34(20-22-35(24-29(37)42-12-4)27(18-10-2)32(40)45-15-7)21-23-36(25-30(38)43-13-5)28(19-11-3)33(41)46-16-8/h9-11,26-28H,1-3,12-25H2,4-8H3.
What are the key properties of ethyl 2-[bis[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate?
ethyl 2-[bis[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate has a molecular weight of 653.81 g/mol, XLogP of 2.54, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[2-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopent-4-en-2-yl)amino]ethyl]amino]pent-4-enoate is sourced from PubChem (CID 135016897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).