bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

C44H45N3O8 — CID 70284301

IUPACbis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESC=CCOC(=O)c1cc(NC(=O)C(CNC(=O)c2cc3ccoc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)OCC=C)c1
InChIInChI=1S/C44H45N3O8/c1-3-11-54-42(51)32-17-33(43(52)55-12-4-2)19-34(18-32)47-41(50)37(30-8-6-5-7-9-30)25-45-39(48)35-20-31-10-13-53-38(31)21-36(35)40(49)46-26-44-22-27-14-28(23-44)16-29(15-27)24-44/h3-10,13,17-21,27-29,37H,1-2,11-12,14-16,22-26H2,(H,45,48)(H,46,49)(H,47,50)
InChIKeyICGDVRVJCLXQES-UHFFFAOYSA-N
MW743.86 g/mol
LogP7.22
Rot. Bonds15

About bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate

bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 70284301) has the molecular formula C44H45N3O8 and a molecular weight of 743.86 g/mol. Its IUPAC name is bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID70284301
Molecular FormulaC44H45N3O8
Molecular Weight743.86 g/mol
Exact Mass743.32
IUPAC Namebis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
SMILESC=CCOC(=O)c1cc(NC(=O)C(CNC(=O)c2cc3ccoc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)OCC=C)c1
InChIInChI=1S/C44H45N3O8/c1-3-11-54-42(51)32-17-33(43(52)55-12-4-2)19-34(18-32)47-41(50)37(30-8-6-5-7-9-30)25-45-39(48)35-20-31-10-13-53-38(31)21-36(35)40(49)46-26-44-22-27-14-28(23-44)16-29(15-27)24-44/h3-10,13,17-21,27-29,37H,1-2,11-12,14-16,22-26H2,(H,45,48)(H,46,49)(H,47,50)
InChIKeyICGDVRVJCLXQES-UHFFFAOYSA-N
XLogP7.22
TPSA153.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.86
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate (CID 70284301) is bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is C=CCOC(=O)c1cc(NC(=O)C(CNC(=O)c2cc3ccoc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)OCC=C)c1.
What is the InChIKey of bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ICGDVRVJCLXQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N3O8/c1-3-11-54-42(51)32-17-33(43(52)55-12-4-2)19-34(18-32)47-41(50)37(30-8-6-5-7-9-30)25-45-39(48)35-20-31-10-13-53-38(31)21-36(35)40(49)46-26-44-22-27-14-28(23-44)16-29(15-27)24-44/h3-10,13,17-21,27-29,37H,1-2,11-12,14-16,22-26H2,(H,45,48)(H,46,49)(H,47,50).
What are the key properties of bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate?
bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 743.86 g/mol, XLogP of 7.22, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-1-benzofuran-5-carbonyl]amino]-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 70284301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).