(2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid

C47H52N3O15+ — CID 163134736

About (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid

(2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid (PubChem CID 163134736) has the molecular formula C47H52N3O15+ and a molecular weight of 898.94 g/mol. Its IUPAC name is (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid
• PubChem CID: 163134736
• Molecular Formula: C47H52N3O15+
• Molecular Weight: 898.94 g/mol
• Exact Mass: 898.34
• IUPAC Name: (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid
• SMILES: Cc1cc(C)cc(C2=C3N=CC=C3C[NH+]2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@](O)(CO)OC(=O)[C@H](C(=O)O)[C@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C47H51N3O15/c1-24-17-25(2)19-28(18-24)38-37-27(13-15-48-37)21-50(38)65-42-40(55)41(56)43(47(60,23-52)64-45(59)36(44(57)58)34(14-16-51)49-29-5-3-4-6-29)63-46(42)62-31-11-12-32-35(20-31)61-22-33(39(32)54)26-7-9-30(53)10-8-26/h7-13,15,17-20,22,29,34,36,40-43,46,49,51-53,55-56,60H,3-6,14,16,21,23H2,1-2H3,(H,57,58)/p+1/t34-,36-,40+,41+,42-,43+,46-,47+/m0/s1
• InChIKey: HMXKYERUQZFHQX-RQNSWAEVSA-O
• XLogP: 1.39
• TPSA: 271.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.94
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid?

The IUPAC name of (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid (CID 163134736) is (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid.

What is the SMILES notation for (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid?

The canonical SMILES for (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid is Cc1cc(C)cc(C2=C3N=CC=C3C[NH+]2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@](O)(CO)OC(=O)[C@H](C(=O)O)[C@H](CCO)NC3CCCC3)[C@H](O)[C@H]2O)c1.

What is the InChIKey of (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid?

The InChIKey is HMXKYERUQZFHQX-RQNSWAEVSA-O. The full InChI is InChI=1S/C47H51N3O15/c1-24-17-25(2)19-28(18-24)38-37-27(13-15-48-37)21-50(38)65-42-40(55)41(56)43(47(60,23-52)64-45(59)36(44(57)58)34(14-16-51)49-29-5-3-4-6-29)63-46(42)62-31-11-12-32-35(20-31)61-22-33(39(32)54)26-7-9-30(53)10-8-26/h7-13,15,17-20,22,29,34,36,40-43,46,49,51-53,55-56,60H,3-6,14,16,21,23H2,1-2H3,(H,57,58)/p+1/t34-,36-,40+,41+,42-,43+,46-,47+/m0/s1.

What are the key properties of (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid?

(2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid has a molecular weight of 898.94 g/mol, XLogP of 1.39, 16 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(cyclopentylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-5-hydroxypentanoic acid is sourced from PubChem (CID 163134736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).