(2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

C53H62N4O17 — CID 163116997

About (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

(2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (PubChem CID 163116997) has the molecular formula C53H62N4O17 and a molecular weight of 1027.09 g/mol. Its IUPAC name is (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• PubChem CID: 163116997
• Molecular Formula: C53H62N4O17
• Molecular Weight: 1027.09 g/mol
• Exact Mass: 1026.41
• IUPAC Name: (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• SMILES: Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@H](NC[C@H](O)C3CCCC3)OC(=O)[C@H](NCCC=O)C(=O)O)[C@@](O)(CO)[C@]2(O)[C@H](O)CCCO)c1
• InChI: InChI=1S/C53H62N4O17/c1-29-21-30(2)23-34(22-29)44-42-33(16-18-55-42)26-57(44)74-47-51(71-36-14-15-37-40(24-36)70-27-38(45(37)64)31-10-12-35(61)13-11-31)72-46(52(68,28-60)53(47,69)41(63)9-5-19-58)48(56-25-39(62)32-7-3-4-8-32)73-50(67)43(49(65)66)54-17-6-20-59/h10-16,18,20-24,26-27,32,39,41,43,46-48,51,54-56,58,60-63,68-69H,3-9,17,19,25,28H2,1-2H3,(H,65,66)/t39-,41+,43+,46-,47+,48-,51-,52-,53-/m0/s1
• InChIKey: ADVLAIYTBFXFAY-ZFXBXJMXSA-N
• XLogP: 2.56
• TPSA: 324.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.09
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The IUPAC name of (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (CID 163116997) is (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The canonical SMILES for (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H]([C@@H](NC[C@H](O)C3CCCC3)OC(=O)[C@H](NCCC=O)C(=O)O)[C@@](O)(CO)[C@]2(O)[C@H](O)CCCO)c1.

What is the InChIKey of (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The InChIKey is ADVLAIYTBFXFAY-ZFXBXJMXSA-N. The full InChI is InChI=1S/C53H62N4O17/c1-29-21-30(2)23-34(22-29)44-42-33(16-18-55-42)26-57(44)74-47-51(71-36-14-15-37-40(24-36)70-27-38(45(37)64)31-10-12-35(61)13-11-31)72-46(52(68,28-60)53(47,69)41(63)9-5-19-58)48(56-25-39(62)32-7-3-4-8-32)73-50(67)43(49(65)66)54-17-6-20-59/h10-16,18,20-24,26-27,32,39,41,43,46-48,51,54-56,58,60-63,68-69H,3-9,17,19,25,28H2,1-2H3,(H,65,66)/t39-,41+,43+,46-,47+,48-,51-,52-,53-/m0/s1.

What are the key properties of (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

(2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid has a molecular weight of 1027.09 g/mol, XLogP of 2.56, 23 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(S)-[[(2R)-2-cyclopentyl-2-hydroxyethyl]amino]-[(2R,3S,4S,5S,6R)-4-[(1R)-1,4-dihydroxybutyl]-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is sourced from PubChem (CID 163116997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).