2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide

C52H68N4O22 — CID 142369573

About 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide

2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 142369573) has the molecular formula C52H68N4O22 and a molecular weight of 1101.12 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 142369573
• Molecular Formula: C52H68N4O22
• Molecular Weight: 1101.12 g/mol
• Exact Mass: 1100.43
• IUPAC Name: 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COCC(=O)NCCOCCOCCNC(=O)COCCOCCOCCN1C(=O)C=CC1O)C[C@@H]3O[C@H]1CC2C(O[C@@H]3[C@@H](OC)OCCN23)[C@H](C)O1
• InChI: InChI=1S/C52H68N4O22/c1-29-49-32(55-12-16-75-51(68-3)50(55)78-49)23-40(76-29)77-34-25-52(66,24-31-42(34)48(65)44-43(46(31)63)45(62)30-5-4-6-33(67-2)41(30)47(44)64)35(57)26-74-28-37(59)54-10-14-70-18-17-69-13-9-53-36(58)27-73-22-21-72-20-19-71-15-11-56-38(60)7-8-39(56)61/h4-8,29,32,34,38,40,49-51,60,63,65-66H,9-28H2,1-3H3,(H,53,58)(H,54,59)/t29-,32?,34-,38?,40-,49?,50+,51-,52-/m0/s1
• InChIKey: HRZMDOKFESJEPT-RMLIHRMTSA-N
• XLogP: -1.23
• TPSA: 324.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.12
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide (CID 142369573) is 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COCC(=O)NCCOCCOCCNC(=O)COCCOCCOCCN1C(=O)C=CC1O)C[C@@H]3O[C@H]1CC2C(O[C@@H]3[C@@H](OC)OCCN23)[C@H](C)O1.

What is the InChIKey of 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is HRZMDOKFESJEPT-RMLIHRMTSA-N. The full InChI is InChI=1S/C52H68N4O22/c1-29-49-32(55-12-16-75-51(68-3)50(55)78-49)23-40(76-29)77-34-25-52(66,24-31-42(34)48(65)44-43(46(31)63)45(62)30-5-4-6-33(67-2)41(30)47(44)64)35(57)26-74-28-37(59)54-10-14-70-18-17-69-13-9-53-36(58)27-73-22-21-72-20-19-71-15-11-56-38(60)7-8-39(56)61/h4-8,29,32,34,38,40,49-51,60,63,65-66H,9-28H2,1-3H3,(H,53,58)(H,54,59)/t29-,32?,34-,38?,40-,49?,50+,51-,52-/m0/s1.

What are the key properties of 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide?

2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 1101.12 g/mol, XLogP of -1.23, 29 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[[2-[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(4R,6S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 142369573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).