(4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one

C36H51N4O4+ — CID 163138467

About (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one

(4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one (PubChem CID 163138467) has the molecular formula C36H51N4O4+ and a molecular weight of 603.83 g/mol. Its IUPAC name is (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one.

Molecular Properties

• Compound Name: (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
• PubChem CID: 163138467
• Molecular Formula: C36H51N4O4+
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.39
• IUPAC Name: (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
• SMILES: CCCCC[C@@H](O)[C@@H](CCCCC)C(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(Cc4cccc(C(N)N)c4)=CN=C3C2)c1
• InChI: InChI=1S/C36H50N4O4/c1-3-5-7-12-29(32(41)13-8-6-4-2)33(42)16-14-25-15-17-34(43)35(20-25)44-24-40-22-30-28(21-39-31(30)23-40)19-26-10-9-11-27(18-26)36(37)38/h9-11,15,17-18,20-22,29,32,36,41,43H,3-8,12-14,16,19,23-24,37-38H2,1-2H3/p+1/t29-,32-/m1/s1
• InChIKey: IWLFCGOFRQOVAM-QLWXXVCSSA-O
• XLogP: 4.65
• TPSA: 135.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.83
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?

The IUPAC name of (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one (CID 163138467) is (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one.

What is the SMILES notation for (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?

The canonical SMILES for (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one is CCCCC[C@@H](O)[C@@H](CCCCC)C(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(Cc4cccc(C(N)N)c4)=CN=C3C2)c1.

What is the InChIKey of (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?

The InChIKey is IWLFCGOFRQOVAM-QLWXXVCSSA-O. The full InChI is InChI=1S/C36H50N4O4/c1-3-5-7-12-29(32(41)13-8-6-4-2)33(42)16-14-25-15-17-34(43)35(20-25)44-24-40-22-30-28(21-39-31(30)23-40)19-26-10-9-11-27(18-26)36(37)38/h9-11,15,17-18,20-22,29,32,36,41,43H,3-8,12-14,16,19,23-24,37-38H2,1-2H3/p+1/t29-,32-/m1/s1.

What are the key properties of (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one?

(4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one has a molecular weight of 603.83 g/mol, XLogP of 4.65, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-[3-[[3-[[3-(diaminomethyl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one is sourced from PubChem (CID 163138467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).