2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol

C39H59N5O6 — CID 170744095

About 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol

2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol (PubChem CID 170744095) has the molecular formula C39H59N5O6 and a molecular weight of 693.93 g/mol. Its IUPAC name is 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol
• PubChem CID: 170744095
• Molecular Formula: C39H59N5O6
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.45
• IUPAC Name: 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol
• SMILES: Cc1cc(CNC(CO)CO)c(O)c(CN2CCCN(Cc3ccccc3)CCCN(Cc3cccc(CNC(CO)CO)c3O)CCC2)c1
• InChI: InChI=1S/C39H59N5O6/c1-30-19-34(22-41-37(28-47)29-48)39(50)35(20-30)25-44-17-7-14-42(23-31-9-3-2-4-10-31)13-6-15-43(16-8-18-44)24-33-12-5-11-32(38(33)49)21-40-36(26-45)27-46/h2-5,9-12,19-20,36-37,40-41,45-50H,6-8,13-18,21-29H2,1H3
• InChIKey: JMNKDDDPTJFBIN-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 155.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol?

The IUPAC name of 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol (CID 170744095) is 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol.

What is the SMILES notation for 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol?

The canonical SMILES for 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol is Cc1cc(CNC(CO)CO)c(O)c(CN2CCCN(Cc3ccccc3)CCCN(Cc3cccc(CNC(CO)CO)c3O)CCC2)c1.

What is the InChIKey of 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol?

The InChIKey is JMNKDDDPTJFBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N5O6/c1-30-19-34(22-41-37(28-47)29-48)39(50)35(20-30)25-44-17-7-14-42(23-31-9-3-2-4-10-31)13-6-15-43(16-8-18-44)24-33-12-5-11-32(38(33)49)21-40-36(26-45)27-46/h2-5,9-12,19-20,36-37,40-41,45-50H,6-8,13-18,21-29H2,1H3.

What are the key properties of 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol?

2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol has a molecular weight of 693.93 g/mol, XLogP of 2.28, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[5-benzyl-9-[[3-[(1,3-dihydroxypropan-2-ylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,5,9-triazacyclododec-1-yl]methyl]-2-hydroxyphenyl]methylamino]propane-1,3-diol is sourced from PubChem (CID 170744095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).