2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid

C22H29N5O5 — CID 18408957

IUPAC2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid
SMILESO=C(CCCN1CCN(CC(C(=O)O)c2ccc3c(c2)OCC3)C1=O)NC1=NCCCN1
InChIInChI=1S/C22H29N5O5/c28-19(25-21-23-7-2-8-24-21)3-1-9-26-10-11-27(22(26)31)14-17(20(29)30)16-5-4-15-6-12-32-18(15)13-16/h4-5,13,17H,1-3,6-12,14H2,(H,29,30)(H2,23,24,25,28)
InChIKeyVYHOLXATXKQJIF-UHFFFAOYSA-N
MW443.50 g/mol
LogP0.77
Rot. Bonds8

About 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid

2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid (PubChem CID 18408957) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid
PubChem CID18408957
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid
SMILESO=C(CCCN1CCN(CC(C(=O)O)c2ccc3c(c2)OCC3)C1=O)NC1=NCCCN1
InChIInChI=1S/C22H29N5O5/c28-19(25-21-23-7-2-8-24-21)3-1-9-26-10-11-27(22(26)31)14-17(20(29)30)16-5-4-15-6-12-32-18(15)13-16/h4-5,13,17H,1-3,6-12,14H2,(H,29,30)(H2,23,24,25,28)
InChIKeyVYHOLXATXKQJIF-UHFFFAOYSA-N
XLogP0.77
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid (CID 18408957) is 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid is O=C(CCCN1CCN(CC(C(=O)O)c2ccc3c(c2)OCC3)C1=O)NC1=NCCCN1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid?
The InChIKey is VYHOLXATXKQJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5/c28-19(25-21-23-7-2-8-24-21)3-1-9-26-10-11-27(22(26)31)14-17(20(29)30)16-5-4-15-6-12-32-18(15)13-16/h4-5,13,17H,1-3,6-12,14H2,(H,29,30)(H2,23,24,25,28).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid?
2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid has a molecular weight of 443.50 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butyl]imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 18408957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).