(3R)-3-(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 10138325

IUPAC(3R)-3-(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(O)C[C@H](c1ccc2c(c1)OCC2)N1CCN(CCCC(=O)NC2=NCCCN2)C1=O
InChIInChI=1S/C22H29N5O5/c28-19(25-21-23-7-2-8-24-21)3-1-9-26-10-11-27(22(26)31)17(14-20(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)/t17-/m1/s1
InChIKeyQCJZSTAXOVHLKR-QGZVFWFLSA-N
MW443.50 g/mol
LogP1.12
Rot. Bonds8

About (3R)-3-(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

(3R)-3-(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 10138325) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3R)-3-(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 Name(3R)-3-(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 CID10138325
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name(3R)-3-(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(O)C[C@H](c1ccc2c(c1)OCC2)N1CCN(CCCC(=O)NC2=NCCCN2)C1=O
InChIInChI=1S/C22H29N5O5/c28-19(25-21-23-7-2-8-24-21)3-1-9-26-10-11-27(22(26)31)17(14-20(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)/t17-/m1/s1
InChIKeyQCJZSTAXOVHLKR-QGZVFWFLSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(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 (3R)-3-(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 10138325) is (3R)-3-(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 (3R)-3-(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 (3R)-3-(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(O)C[C@H](c1ccc2c(c1)OCC2)N1CCN(CCCC(=O)NC2=NCCCN2)C1=O.
What is the InChIKey of (3R)-3-(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 QCJZSTAXOVHLKR-QGZVFWFLSA-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)17(14-20(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)/t17-/m1/s1.
What are the key properties of (3R)-3-(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?
(3R)-3-(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 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(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 10138325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).