bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate

C27H38N2O10 — CID 91365803

IUPACbis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate
SMILESC=CCOC(=O)CC(C(=O)OCC=C)N(CN(C(=O)CC)C(CC(=O)OCC=C)C(=O)OCC=C)C(=O)CC
InChIInChI=1S/C27H38N2O10/c1-7-13-36-24(32)17-20(26(34)38-15-9-3)28(22(30)11-5)19-29(23(31)12-6)21(27(35)39-16-10-4)18-25(33)37-14-8-2/h7-10,20-21H,1-4,11-19H2,5-6H3
InChIKeyCPMTYAHSTFWXCB-UHFFFAOYSA-N
MW550.61 g/mol
LogP1.86
Rot. Bonds20

About bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate

bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate (PubChem CID 91365803) has the molecular formula C27H38N2O10 and a molecular weight of 550.61 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate
PubChem CID91365803
Molecular FormulaC27H38N2O10
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Namebis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate
SMILESC=CCOC(=O)CC(C(=O)OCC=C)N(CN(C(=O)CC)C(CC(=O)OCC=C)C(=O)OCC=C)C(=O)CC
InChIInChI=1S/C27H38N2O10/c1-7-13-36-24(32)17-20(26(34)38-15-9-3)28(22(30)11-5)19-29(23(31)12-6)21(27(35)39-16-10-4)18-25(33)37-14-8-2/h7-10,20-21H,1-4,11-19H2,5-6H3
InChIKeyCPMTYAHSTFWXCB-UHFFFAOYSA-N
XLogP1.86
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate?
The IUPAC name of bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate (CID 91365803) is bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate.
What is the SMILES notation for bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate?
The canonical SMILES for bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate is C=CCOC(=O)CC(C(=O)OCC=C)N(CN(C(=O)CC)C(CC(=O)OCC=C)C(=O)OCC=C)C(=O)CC.
What is the InChIKey of bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate?
The InChIKey is CPMTYAHSTFWXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O10/c1-7-13-36-24(32)17-20(26(34)38-15-9-3)28(22(30)11-5)19-29(23(31)12-6)21(27(35)39-16-10-4)18-25(33)37-14-8-2/h7-10,20-21H,1-4,11-19H2,5-6H3.
What are the key properties of bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate?
bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate has a molecular weight of 550.61 g/mol, XLogP of 1.86, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-[[[1,4-dioxo-1,4-bis(prop-2-enoxy)butan-2-yl]-propanoylamino]methyl-propanoylamino]butanedioate is sourced from PubChem (CID 91365803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).