3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid

C51H60N3O17+ — CID 163116620

About 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid

3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid (PubChem CID 163116620) has the molecular formula C51H60N3O17+ and a molecular weight of 987.04 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid.

Molecular Properties

• Compound Name: 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid
• PubChem CID: 163116620
• Molecular Formula: C51H60N3O17+
• Molecular Weight: 987.04 g/mol
• Exact Mass: 986.39
• IUPAC Name: 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid
• SMILES: Cc1cc(CCCCO)cc(C2=C3N=CC=C3C[NH+]2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(C(O)(CO)OC(=O)C(C(=O)O)C(O)(CCO)NC3CCCCC3)C(O)C2O)c1
• InChI: InChI=1S/C51H59N3O17/c1-28-21-29(7-5-6-19-55)23-32(22-28)41-40-31(16-18-52-40)25-54(41)71-45-43(60)44(61)46(51(66,27-57)70-48(64)39(47(62)63)50(65,17-20-56)53-33-8-3-2-4-9-33)69-49(45)68-35-14-15-36-38(24-35)67-26-37(42(36)59)30-10-12-34(58)13-11-30/h10-16,18,21-24,26,33,39,43-46,49,53,55-58,60-61,65-66H,2-9,17,19-20,25,27H2,1H3,(H,62,63)/p+1
• InChIKey: AAXPPILGVIQDRL-UHFFFAOYSA-O
• XLogP: 1.11
• TPSA: 312.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.04
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid?

The IUPAC name of 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid (CID 163116620) is 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid.

What is the SMILES notation for 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid?

The canonical SMILES for 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid is Cc1cc(CCCCO)cc(C2=C3N=CC=C3C[NH+]2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(C(O)(CO)OC(=O)C(C(=O)O)C(O)(CCO)NC3CCCCC3)C(O)C2O)c1.

What is the InChIKey of 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid?

The InChIKey is AAXPPILGVIQDRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H59N3O17/c1-28-21-29(7-5-6-19-55)23-32(22-28)41-40-31(16-18-52-40)25-54(41)71-45-43(60)44(61)46(51(66,27-57)70-48(64)39(47(62)63)50(65,17-20-56)53-33-8-3-2-4-9-33)69-49(45)68-35-14-15-36-38(24-35)67-26-37(42(36)59)30-10-12-34(58)13-11-30/h10-16,18,21-24,26,33,39,43-46,49,53,55-58,60-61,65-66H,2-9,17,19-20,25,27H2,1H3,(H,62,63)/p+1.

What are the key properties of 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid?

3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid has a molecular weight of 987.04 g/mol, XLogP of 1.11, 20 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexylamino)-2-[1-[3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid is sourced from PubChem (CID 163116620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).