(2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid

C49H55N3O17 — CID 163178784

About (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid

(2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid (PubChem CID 163178784) has the molecular formula C49H55N3O17 and a molecular weight of 957.98 g/mol. Its IUPAC name is (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid
• PubChem CID: 163178784
• Molecular Formula: C49H55N3O17
• Molecular Weight: 957.98 g/mol
• Exact Mass: 957.35
• IUPAC Name: (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid
• SMILES: Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@]2(CO)[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@](O)(CO)OC(=O)[C@H](C(=O)O)[C@@](O)(CCO)NC3CCCCC3)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C49H55N3O17/c1-26-18-27(2)20-30(19-26)39-38-29(14-16-50-38)22-52(39)69-47(24-54)42(59)41(58)43(49(64,25-55)68-45(62)37(44(60)61)48(63,15-17-53)51-31-6-4-3-5-7-31)67-46(47)66-33-12-13-34-36(21-33)65-23-35(40(34)57)28-8-10-32(56)11-9-28/h8-14,16,18-21,23,31,37,41-43,46,51,53-56,58-59,63-64H,3-7,15,17,22,24-25H2,1-2H3,(H,60,61)/t37-,41+,42+,43+,46-,47-,48-,49+/m0/s1
• InChIKey: YHNGGARKPXJNCF-NSFAKSOVSA-N
• XLogP: 1.88
• TPSA: 310.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.98
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid?

The IUPAC name of (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid (CID 163178784) is (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-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 (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid?

The canonical SMILES for (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid is Cc1cc(C)cc(C2=C3N=CC=C3CN2O[C@]2(CO)[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@](O)(CO)OC(=O)[C@H](C(=O)O)[C@@](O)(CCO)NC3CCCCC3)[C@H](O)[C@H]2O)c1.

What is the InChIKey of (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid?

The InChIKey is YHNGGARKPXJNCF-NSFAKSOVSA-N. The full InChI is InChI=1S/C49H55N3O17/c1-26-18-27(2)20-30(19-26)39-38-29(14-16-50-38)22-52(39)69-47(24-54)42(59)41(58)43(49(64,25-55)68-45(62)37(44(60)61)48(63,15-17-53)51-31-6-4-3-5-7-31)67-46(47)66-33-12-13-34-36(21-33)65-23-35(40(34)57)28-8-10-32(56)11-9-28/h8-14,16,18-21,23,31,37,41-43,46,51,53-56,58-59,63-64H,3-7,15,17,22,24-25H2,1-2H3,(H,60,61)/t37-,41+,42+,43+,46-,47-,48-,49+/m0/s1.

What are the key properties of (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid?

(2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid has a molecular weight of 957.98 g/mol, XLogP of 1.88, 17 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(cyclohexylamino)-2-[(1R)-1-[(2R,3R,4R,5S,6R)-5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-5-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]carbonyl-3,5-dihydroxypentanoic acid is sourced from PubChem (CID 163178784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).