(E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid

C31H47N3O6 — CID 66923959

IUPAC(E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid
SMILESCCCCC(CC)N(C(N)=O)c1c(C/C=C(\C)CC(CCN2CCCC2)C(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C31H47N3O6/c1-6-8-11-23(7-2)34(31(32)38)27-24(28(39-5)21(4)25-19-40-30(37)26(25)27)13-12-20(3)18-22(29(35)36)14-17-33-15-9-10-16-33/h12,22-23H,6-11,13-19H2,1-5H3,(H2,32,38)(H,35,36)/b20-12+
InChIKeyZWRRXIUQMNENSX-UDWIEESQSA-N
MW557.73 g/mol
LogP5.59
Rot. Bonds15

About (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid

(E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid (PubChem CID 66923959) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid
PubChem CID66923959
Molecular FormulaC31H47N3O6
Molecular Weight557.73 g/mol
Exact Mass557.35
IUPAC Name(E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid
SMILESCCCCC(CC)N(C(N)=O)c1c(C/C=C(\C)CC(CCN2CCCC2)C(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C31H47N3O6/c1-6-8-11-23(7-2)34(31(32)38)27-24(28(39-5)21(4)25-19-40-30(37)26(25)27)13-12-20(3)18-22(29(35)36)14-17-33-15-9-10-16-33/h12,22-23H,6-11,13-19H2,1-5H3,(H2,32,38)(H,35,36)/b20-12+
InChIKeyZWRRXIUQMNENSX-UDWIEESQSA-N
XLogP5.59
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?
The IUPAC name of (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid (CID 66923959) is (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid.
What is the SMILES notation for (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?
The canonical SMILES for (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid is CCCCC(CC)N(C(N)=O)c1c(C/C=C(\C)CC(CCN2CCCC2)C(=O)O)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?
The InChIKey is ZWRRXIUQMNENSX-UDWIEESQSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-6-8-11-23(7-2)34(31(32)38)27-24(28(39-5)21(4)25-19-40-30(37)26(25)27)13-12-20(3)18-22(29(35)36)14-17-33-15-9-10-16-33/h12,22-23H,6-11,13-19H2,1-5H3,(H2,32,38)(H,35,36)/b20-12+.
What are the key properties of (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?
(E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid has a molecular weight of 557.73 g/mol, XLogP of 5.59, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid is sourced from PubChem (CID 66923959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).