(2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid

C31H29N3O13 — CID 163174074

About (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid

(2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid (PubChem CID 163174074) has the molecular formula C31H29N3O13 and a molecular weight of 651.58 g/mol. Its IUPAC name is (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid
• PubChem CID: 163174074
• Molecular Formula: C31H29N3O13
• Molecular Weight: 651.58 g/mol
• Exact Mass: 651.17
• IUPAC Name: (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid
• SMILES: CN[C@H](C(=O)O)C(=O)O[C@H](O)[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3N=CC=C3C2)[C@H](O)[C@H]1O
• InChI: InChI=1S/C31H29N3O13/c1-32-22(28(39)40)29(41)46-30(42)26-24(37)25(38)27(47-34-11-15-8-9-33-20(15)12-34)31(45-26)44-17-6-7-18-21(10-17)43-13-19(23(18)36)14-2-4-16(35)5-3-14/h2-10,12-13,22,24-27,30-32,35,37-38,42H,11H2,1H3,(H,39,40)/t22-,24-,25-,26-,27+,30+,31+/m1/s1
• InChIKey: WNYHQAJKWMPWKO-FFDDWWQESA-N
• XLogP: -0.01
• TPSA: 230.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.58
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid?

The IUPAC name of (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid (CID 163174074) is (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid.

What is the SMILES notation for (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid?

The canonical SMILES for (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid is CN[C@H](C(=O)O)C(=O)O[C@H](O)[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3N=CC=C3C2)[C@H](O)[C@H]1O.

What is the InChIKey of (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid?

The InChIKey is WNYHQAJKWMPWKO-FFDDWWQESA-N. The full InChI is InChI=1S/C31H29N3O13/c1-32-22(28(39)40)29(41)46-30(42)26-24(37)25(38)27(47-34-11-15-8-9-33-20(15)12-34)31(45-26)44-17-6-7-18-21(10-17)43-13-19(23(18)36)14-2-4-16(35)5-3-14/h2-10,12-13,22,24-27,30-32,35,37-38,42H,11H2,1H3,(H,39,40)/t22-,24-,25-,26-,27+,30+,31+/m1/s1.

What are the key properties of (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid?

(2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 651.58 g/mol, XLogP of -0.01, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(S)-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(4H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]-hydroxymethoxy]-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 163174074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).