4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid

C26H26N4O5 — CID 11913311

IUPAC4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C26H26N4O5/c31-22(10-11-23(32)33)28-20-14-34-25-21(15-35-24(20)25)30-26-27-13-12-19(29-26)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,12-13,20-21,24-25H,10-11,14-15H2,(H,28,31)(H,32,33)(H,27,29,30)/t20-,21-,24+,25+/m0/s1
InChIKeyPLIWKYJVFUNLIW-KXTAGPOFSA-N
MW474.52 g/mol
LogP2.74
Rot. Bonds8

About 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid

4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid (PubChem CID 11913311) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid
PubChem CID11913311
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C26H26N4O5/c31-22(10-11-23(32)33)28-20-14-34-25-21(15-35-24(20)25)30-26-27-13-12-19(29-26)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,12-13,20-21,24-25H,10-11,14-15H2,(H,28,31)(H,32,33)(H,27,29,30)/t20-,21-,24+,25+/m0/s1
InChIKeyPLIWKYJVFUNLIW-KXTAGPOFSA-N
XLogP2.74
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid (CID 11913311) is 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid?
The InChIKey is PLIWKYJVFUNLIW-KXTAGPOFSA-N. The full InChI is InChI=1S/C26H26N4O5/c31-22(10-11-23(32)33)28-20-14-34-25-21(15-35-24(20)25)30-26-27-13-12-19(29-26)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,12-13,20-21,24-25H,10-11,14-15H2,(H,28,31)(H,32,33)(H,27,29,30)/t20-,21-,24+,25+/m0/s1.
What are the key properties of 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid?
4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid has a molecular weight of 474.52 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11913311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).