(2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid

C43H45N3O14 — CID 163155697

About (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid

(2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid (PubChem CID 163155697) has the molecular formula C43H45N3O14 and a molecular weight of 827.84 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid
• PubChem CID: 163155697
• Molecular Formula: C43H45N3O14
• Molecular Weight: 827.84 g/mol
• Exact Mass: 827.29
• IUPAC Name: (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid
• SMILES: CN[C@H](CCO)[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=C3C2c2cc(C)cc(C)c2)[C@H](O)[C@]1(O)CO
• InChI: InChI=1S/C43H45N3O14/c1-22-14-23(2)16-26(15-22)36-35-25(10-12-45-35)18-46(36)60-38-39(51)43(55,21-48)33(20-57-41(54)34(40(52)53)31(44-3)11-13-47)59-42(38)58-28-8-9-29-32(17-28)56-19-30(37(29)50)24-4-6-27(49)7-5-24/h4-10,12,14-19,31,33-34,36,38-39,42,44,47-49,51,55H,11,13,20-21H2,1-3H3,(H,52,53)/t31-,33+,34+,36?,38-,39+,42+,43+/m1/s1
• InChIKey: PAECLNOACVNTPW-MFOJBAFVSA-N
• XLogP: 2.39
• TPSA: 250.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.84
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid (CID 163155697) is (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid is CN[C@H](CCO)[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=C3C2c2cc(C)cc(C)c2)[C@H](O)[C@]1(O)CO.

What is the InChIKey of (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid?

The InChIKey is PAECLNOACVNTPW-MFOJBAFVSA-N. The full InChI is InChI=1S/C43H45N3O14/c1-22-14-23(2)16-26(15-22)36-35-25(10-12-45-35)18-46(36)60-38-39(51)43(55,21-48)33(20-57-41(54)34(40(52)53)31(44-3)11-13-47)59-42(38)58-28-8-9-29-32(17-28)56-19-30(37(29)50)24-4-6-27(49)7-5-24/h4-10,12,14-19,31,33-34,36,38-39,42,44,47-49,51,55H,11,13,20-21H2,1-3H3,(H,52,53)/t31-,33+,34+,36?,38-,39+,42+,43+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid?

(2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid has a molecular weight of 827.84 g/mol, XLogP of 2.39, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S,3R,4S,5R,6R)-5-[[6-(3,5-dimethylphenyl)-6H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxycarbonyl]-5-hydroxy-3-(methylamino)pentanoic acid is sourced from PubChem (CID 163155697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).