2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine

C53H84N6O6 — CID 163057716

About 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine

2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine (PubChem CID 163057716) has the molecular formula C53H84N6O6 and a molecular weight of 901.29 g/mol. Its IUPAC name is 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine.

Molecular Properties

• Compound Name: 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine
• PubChem CID: 163057716
• Molecular Formula: C53H84N6O6
• Molecular Weight: 901.29 g/mol
• Exact Mass: 900.65
• IUPAC Name: 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine
• SMILES: CC(O)CNCC1c2cc(C(O)COc3cc(CCc4cc(CO)c(CCCCC5CC(N)CCC5CCC(C)C/N=C(\N)NC5CCCCC5)o4)ccc3O)[nH]c2CCC2CCCC21
• InChI: InChI=1S/C53H84N6O6/c1-34(29-57-53(55)58-42-11-4-3-5-12-42)15-18-37-19-21-41(54)26-39(37)9-6-7-14-51-40(32-60)27-43(65-51)22-16-36-17-24-49(62)52(25-36)64-33-50(63)48-28-45-46(31-56-30-35(2)61)44-13-8-10-38(44)20-23-47(45)59-48/h17,24-25,27-28,34-35,37-39,41-42,44,46,50,56,59-63H,3-16,18-23,26,29-33,54H2,1-2H3,(H3,55,57,58)
• InChIKey: IMCVYOSGWBERNG-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 207.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.29
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine?

The IUPAC name of 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine (CID 163057716) is 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine.

What is the SMILES notation for 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine?

The canonical SMILES for 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine is CC(O)CNCC1c2cc(C(O)COc3cc(CCc4cc(CO)c(CCCCC5CC(N)CCC5CCC(C)C/N=C(\N)NC5CCCCC5)o4)ccc3O)[nH]c2CCC2CCCC21.

What is the InChIKey of 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine?

The InChIKey is IMCVYOSGWBERNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84N6O6/c1-34(29-57-53(55)58-42-11-4-3-5-12-42)15-18-37-19-21-41(54)26-39(37)9-6-7-14-51-40(32-60)27-43(65-51)22-16-36-17-24-49(62)52(25-36)64-33-50(63)48-28-45-46(31-56-30-35(2)61)44-13-8-10-38(44)20-23-47(45)59-48/h17,24-25,27-28,34-35,37-39,41-42,44,46,50,56,59-63H,3-16,18-23,26,29-33,54H2,1-2H3,(H3,55,57,58).

What are the key properties of 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine?

2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine has a molecular weight of 901.29 g/mol, XLogP of 8.23, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]butyl]cyclohexyl]-2-methylbutyl]-1-cyclohexylguanidine is sourced from PubChem (CID 163057716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).