N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane

C56H78N6O21 — CID 170636704

About N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane

N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane (PubChem CID 170636704) has the molecular formula C56H78N6O21 and a molecular weight of 1171.26 g/mol. Its IUPAC name is N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane.

Molecular Properties

• Compound Name: N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane
• PubChem CID: 170636704
• Molecular Formula: C56H78N6O21
• Molecular Weight: 1171.26 g/mol
• Exact Mass: 1170.52
• IUPAC Name: N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane
• SMILES: CCC.COC1OCCN2C3CCOC(C)C3O[C@H]12.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)NCCNC(=O)C(C)NC(=O)CNC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)CC3O
• InChI: InChI=1S/C42H51N5O17.C11H19NO4.C3H8/c1-23(46-29(50)22-45-28(49)8-12-61-14-16-63-18-19-64-17-15-62-13-11-47-30(51)6-7-31(47)52)40(57)43-9-10-44-41(58)42(59)20-25-32(26(48)21-42)38(55)35-34(37(25)54)36(53)24-4-3-5-27(60-2)33(24)39(35)56;1-7-9-8(3-5-14-7)12-4-6-15-11(13-2)10(12)16-9;1-3-2/h3-7,23,26,48,54-55,59H,8-22H2,1-2H3,(H,43,57)(H,44,58)(H,45,49)(H,46,50);7-11H,3-6H2,1-2H3;3H2,1-2H3/t;7?,8?,9?,10-,11?;/m.1./s1
• InChIKey: VSHHFDVHPNZIHW-LXXYIHBMSA-N
• XLogP: -0.56
• TPSA: 355.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.26
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane?

The IUPAC name of N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane (CID 170636704) is N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane.

What is the SMILES notation for N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane?

The canonical SMILES for N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane is CCC.COC1OCCN2C3CCOC(C)C3O[C@H]12.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)NCCNC(=O)C(C)NC(=O)CNC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)CC3O.

What is the InChIKey of N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane?

The InChIKey is VSHHFDVHPNZIHW-LXXYIHBMSA-N. The full InChI is InChI=1S/C42H51N5O17.C11H19NO4.C3H8/c1-23(46-29(50)22-45-28(49)8-12-61-14-16-63-18-19-64-17-15-62-13-11-47-30(51)6-7-31(47)52)40(57)43-9-10-44-41(58)42(59)20-25-32(26(48)21-42)38(55)35-34(37(25)54)36(53)24-4-3-5-27(60-2)33(24)39(35)56;1-7-9-8(3-5-14-7)12-4-6-15-11(13-2)10(12)16-9;1-3-2/h3-7,23,26,48,54-55,59H,8-22H2,1-2H3,(H,43,57)(H,44,58)(H,45,49)(H,46,50);7-11H,3-6H2,1-2H3;3H2,1-2H3/t;7?,8?,9?,10-,11?;/m.1./s1.

What are the key properties of N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane?

N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane has a molecular weight of 1171.26 g/mol, XLogP of -0.56, 25 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]propanoylamino]ethyl]-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide;(9R)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane;propane is sourced from PubChem (CID 170636704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).