(2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C28H22N2O7 — CID 130324440

IUPAC(2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H22N2O7/c31-22-8-6-16(12-24(22)33)25-13-19-15(5-9-23(32)27(19)37-25)7-10-26(34)30-21(28(35)36)11-17-14-29-20-4-2-1-3-18(17)20/h1-10,12-14,21,29,31-33H,11H2,(H,30,34)(H,35,36)/b10-7+/t21-/m1/s1
InChIKeyLUPZSMMVHCJJEG-TYOLEZHBSA-N
MW498.49 g/mol
LogP4.52
Rot. Bonds7

About (2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 130324440) has the molecular formula C28H22N2O7 and a molecular weight of 498.49 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID130324440
Molecular FormulaC28H22N2O7
Molecular Weight498.49 g/mol
Exact Mass498.14
IUPAC Name(2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H22N2O7/c31-22-8-6-16(12-24(22)33)25-13-19-15(5-9-23(32)27(19)37-25)7-10-26(34)30-21(28(35)36)11-17-14-29-20-4-2-1-3-18(17)20/h1-10,12-14,21,29,31-33H,11H2,(H,30,34)(H,35,36)/b10-7+/t21-/m1/s1
InChIKeyLUPZSMMVHCJJEG-TYOLEZHBSA-N
XLogP4.52
TPSA156.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 54.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 130324440) is (2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LUPZSMMVHCJJEG-TYOLEZHBSA-N. The full InChI is InChI=1S/C28H22N2O7/c31-22-8-6-16(12-24(22)33)25-13-19-15(5-9-23(32)27(19)37-25)7-10-26(34)30-21(28(35)36)11-17-14-29-20-4-2-1-3-18(17)20/h1-10,12-14,21,29,31-33H,11H2,(H,30,34)(H,35,36)/b10-7+/t21-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 498.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 130324440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).