(2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

C33H31N3O13 — CID 163149623

About (2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

(2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (PubChem CID 163149623) has the molecular formula C33H31N3O13 and a molecular weight of 677.62 g/mol. Its IUPAC name is (2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• PubChem CID: 163149623
• Molecular Formula: C33H31N3O13
• Molecular Weight: 677.62 g/mol
• Exact Mass: 677.19
• IUPAC Name: (2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• SMILES: O=CCCN[C@@H](C(=O)O)C(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3C2)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H31N3O13/c37-11-1-9-35-26(31(42)43)32(44)46-16-25-28(40)29(41)30(49-36-13-18-8-10-34-23(18)14-36)33(48-25)47-20-6-7-21-24(12-20)45-15-22(27(21)39)17-2-4-19(38)5-3-17/h2-8,10-13,15,25-26,28-30,33,35,38,40-41H,1,9,14,16H2,(H,42,43)/t25-,26-,28-,29+,30-,33+/m0/s1
• InChIKey: MVUPPLDDFOLSKB-DYANJRTLSA-N
• XLogP: 0.63
• TPSA: 226.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.62
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The IUPAC name of (2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (CID 163149623) is (2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

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

The canonical SMILES for (2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is O=CCCN[C@@H](C(=O)O)C(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](ON2C=C3C=CN=C3C2)[C@H](O)[C@H]1O.

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

The InChIKey is MVUPPLDDFOLSKB-DYANJRTLSA-N. The full InChI is InChI=1S/C33H31N3O13/c37-11-1-9-35-26(31(42)43)32(44)46-16-25-28(40)29(41)30(49-36-13-18-8-10-34-23(18)14-36)33(48-25)47-20-6-7-21-24(12-20)45-15-22(27(21)39)17-2-4-19(38)5-3-17/h2-8,10-13,15,25-26,28-30,33,35,38,40-41H,1,9,14,16H2,(H,42,43)/t25-,26-,28-,29+,30-,33+/m0/s1.

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

(2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid has a molecular weight of 677.62 g/mol, XLogP of 0.63, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(2S,3R,4R,5S,6S)-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(6H-pyrrolo[3,4-b]pyrrol-5-yloxy)oxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is sourced from PubChem (CID 163149623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).