(2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

C60H76N8O19 — CID 163129108

About (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

(2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (PubChem CID 163129108) has the molecular formula C60H76N8O19 and a molecular weight of 1213.30 g/mol. Its IUPAC name is (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• PubChem CID: 163129108
• Molecular Formula: C60H76N8O19
• Molecular Weight: 1213.30 g/mol
• Exact Mass: 1212.52
• IUPAC Name: (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• SMILES: CNC[C@H](O)[C@H]1CCCC[C@@H]1NC[C@H](C=O)/N=C(/N)N[C@@](CO)(OC(=O)[C@H](NCCC=O)C(=O)O)[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)[C@@](O)([C@H](O)CCCO)[C@]1(O)CO
• InChI: InChI=1S/C60H76N8O19/c1-33-22-34(2)24-37(23-33)50-48-36(17-19-64-48)28-68(50)87-52-55(84-40-15-16-42-46(25-40)83-30-43(51(42)77)35-11-13-39(74)14-12-35)85-56(58(81,31-72)60(52,82)47(76)10-6-20-69)59(32-73,86-54(80)49(53(78)79)63-18-7-21-70)67-57(61)66-38(29-71)26-65-44-9-5-4-8-41(44)45(75)27-62-3/h11-17,19,21-25,28-30,38,41,44-45,47,49,52,55-56,62-65,69,72-76,81-82H,4-10,18,20,26-27,31-32H2,1-3H3,(H,78,79)(H3,61,66,67)/t38-,41+,44+,45+,47-,49-,52-,55+,56-,58+,59+,60+/m1/s1
• InChIKey: FLJBPXVWNWLZAG-KROQHEDESA-N
• XLogP: -0.01
• TPSA: 424.70 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.30
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The IUPAC name of (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (CID 163129108) is (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The canonical SMILES for (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is CNC[C@H](O)[C@H]1CCCC[C@@H]1NC[C@H](C=O)/N=C(/N)N[C@@](CO)(OC(=O)[C@H](NCCC=O)C(=O)O)[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)[C@@](O)([C@H](O)CCCO)[C@]1(O)CO.

What is the InChIKey of (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The InChIKey is FLJBPXVWNWLZAG-KROQHEDESA-N. The full InChI is InChI=1S/C60H76N8O19/c1-33-22-34(2)24-37(23-33)50-48-36(17-19-64-48)28-68(50)87-52-55(84-40-15-16-42-46(25-40)83-30-43(51(42)77)35-11-13-39(74)14-12-35)85-56(58(81,31-72)60(52,82)47(76)10-6-20-69)59(32-73,86-54(80)49(53(78)79)63-18-7-21-70)67-57(61)66-38(29-71)26-65-44-9-5-4-8-41(44)45(75)27-62-3/h11-17,19,21-25,28-30,38,41,44-45,47,49,52,55-56,62-65,69,72-76,81-82H,4-10,18,20,26-27,31-32H2,1-3H3,(H,78,79)(H3,61,66,67)/t38-,41+,44+,45+,47-,49-,52-,55+,56-,58+,59+,60+/m1/s1.

What are the key properties of (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

(2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid has a molecular weight of 1213.30 g/mol, XLogP of -0.01, 29 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(1S)-1-[(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]-2-hydroxy-1-[[N'-[(2R)-1-[[(1S,2S)-2-[(1R)-1-hydroxy-2-(methylamino)ethyl]cyclohexyl]amino]-3-oxopropan-2-yl]carbamimidoyl]amino]ethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is sourced from PubChem (CID 163129108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).