N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide

C64H79N11O22S — CID 20655426

About N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 20655426) has the molecular formula C64H79N11O22S and a molecular weight of 1386.46 g/mol. Its IUPAC name is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 20655426
• Molecular Formula: C64H79N11O22S
• Molecular Weight: 1386.46 g/mol
• Exact Mass: 1385.51
• IUPAC Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: CC(O)C1NC(=O)C(NC(=O)c2ccc(-c3nnc(-c4ccc(-c5ccc(OCCCN6CCCCC6)cc5)cc4)o3)cc2)CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)c(OSOOO)c2)NC(=O)C2CC(O)CN2C1=O
• InChI: InChI=1S/C64H79N11O22S/c1-32-30-75-52(53(32)82)60(89)66-29-40(77)26-43(67-56(85)36-9-13-38(14-10-36)62-72-71-61(94-62)37-11-7-34(8-12-37)35-15-18-42(19-16-35)93-24-6-23-73-21-4-3-5-22-73)57(86)68-49(33(2)76)63(90)74-31-41(78)27-44(74)58(87)70-51(59(88)69-50(64(75)91)46(80)28-48(65)81)55(84)54(83)39-17-20-45(79)47(25-39)95-98-97-96-92/h7-20,25,32-33,40-41,43-44,46,49-55,76-80,82-84,92H,3-6,21-24,26-31H2,1-2H3,(H2,65,81)(H,66,89)(H,67,85)(H,68,86)(H,69,88)(H,70,87)
• InChIKey: UBLCIXHJQNANGU-UHFFFAOYSA-N
• XLogP: -1.29
• TPSA: 490.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.46
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 20655426) is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide is CC(O)C1NC(=O)C(NC(=O)c2ccc(-c3nnc(-c4ccc(-c5ccc(OCCCN6CCCCC6)cc5)cc4)o3)cc2)CC(O)CNC(=O)C2C(O)C(C)CN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c2ccc(O)c(OSOOO)c2)NC(=O)C2CC(O)CN2C1=O.

What is the InChIKey of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is UBLCIXHJQNANGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H79N11O22S/c1-32-30-75-52(53(32)82)60(89)66-29-40(77)26-43(67-56(85)36-9-13-38(14-10-36)62-72-71-61(94-62)37-11-7-34(8-12-37)35-15-18-42(19-16-35)93-24-6-23-73-21-4-3-5-22-73)57(86)68-49(33(2)76)63(90)74-31-41(78)27-44(74)58(87)70-51(59(88)69-50(64(75)91)46(80)28-48(65)81)55(84)54(83)39-17-20-45(79)47(25-39)95-98-97-96-92/h7-20,25,32-33,40-41,43-44,46,49-55,76-80,82-84,92H,3-6,21-24,26-31H2,1-2H3,(H2,65,81)(H,66,89)(H,67,85)(H,68,86)(H,69,88)(H,70,87).

What are the key properties of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 1386.46 g/mol, XLogP of -1.29, 21 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 20655426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).