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

C40H57N4O4+ — CID 163158173

About (4R,5R)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one (PubChem CID 163158173) has the molecular formula C40H57N4O4+ and a molecular weight of 657.92 g/mol. Its IUPAC name is (4R,5R)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one
• PubChem CID: 163158173
• Molecular Formula: C40H57N4O4+
• Molecular Weight: 657.92 g/mol
• Exact Mass: 657.44
• IUPAC Name: (4R,5R)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-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(C4(c5cccc(C(N)N)c5)CCCC4)=CN=C3C2)c1
• InChI: InChI=1S/C40H56N4O4/c1-3-5-7-14-31(35(45)15-8-6-4-2)36(46)18-16-28-17-19-37(47)38(22-28)48-27-44-25-32-33(24-43-34(32)26-44)40(20-9-10-21-40)30-13-11-12-29(23-30)39(41)42/h11-13,17,19,22-25,31,35,39,45,47H,3-10,14-16,18,20-21,26-27,41-42H2,1-2H3/p+1/t31-,35-/m1/s1
• InChIKey: PYOHDGGSSSXNCX-CYEXUTLASA-O
• XLogP: 5.92
• TPSA: 135.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.92
LogP ≤ 5	5.92
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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]-4-hydroxyphenyl]-5-hydroxy-4-pentyldecan-3-one (CID 163158173) is (4R,5R)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-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(C4(c5cccc(C(N)N)c5)CCCC4)=CN=C3C2)c1.

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

The InChIKey is PYOHDGGSSSXNCX-CYEXUTLASA-O. The full InChI is InChI=1S/C40H56N4O4/c1-3-5-7-14-31(35(45)15-8-6-4-2)36(46)18-16-28-17-19-37(47)38(22-28)48-27-44-25-32-33(24-43-34(32)26-44)40(20-9-10-21-40)30-13-11-12-29(23-30)39(41)42/h11-13,17,19,22-25,31,35,39,45,47H,3-10,14-16,18,20-21,26-27,41-42H2,1-2H3/p+1/t31-,35-/m1/s1.

What are the key properties of (4R,5R)-1-[3-[[3-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-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 657.92 g/mol, XLogP of 5.92, 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-[1-[3-(diaminomethyl)phenyl]cyclopentyl]-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 163158173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).