1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol

C35H51N5O6 — CID 177057650

About 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol

1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol (PubChem CID 177057650) has the molecular formula C35H51N5O6 and a molecular weight of 637.82 g/mol. Its IUPAC name is 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol
• PubChem CID: 177057650
• Molecular Formula: C35H51N5O6
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.38
• IUPAC Name: 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol
• SMILES: Cc1cc(CNC(O)CO)c(O)c(CN2CCCN(Cc3cccc(CNC(O)CO)c3O)CCN(Cc3ccccc3)CC2)c1
• InChI: InChI=1S/C35H51N5O6/c1-26-17-30(20-37-33(44)25-42)35(46)31(18-26)23-39-12-6-11-38(13-15-40(16-14-39)21-27-7-3-2-4-8-27)22-29-10-5-9-28(34(29)45)19-36-32(43)24-41/h2-5,7-10,17-18,32-33,36-37,41-46H,6,11-16,19-25H2,1H3
• InChIKey: JWOLONKKLBWOBJ-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 155.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol?

The IUPAC name of 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol (CID 177057650) is 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol.

What is the SMILES notation for 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol?

The canonical SMILES for 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol is Cc1cc(CNC(O)CO)c(O)c(CN2CCCN(Cc3cccc(CNC(O)CO)c3O)CCN(Cc3ccccc3)CC2)c1.

What is the InChIKey of 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol?

The InChIKey is JWOLONKKLBWOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O6/c1-26-17-30(20-37-33(44)25-42)35(46)31(18-26)23-39-12-6-11-38(13-15-40(16-14-39)21-27-7-3-2-4-8-27)22-29-10-5-9-28(34(29)45)19-36-32(43)24-41/h2-5,7-10,17-18,32-33,36-37,41-46H,6,11-16,19-25H2,1H3.

What are the key properties of 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol?

1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol has a molecular weight of 637.82 g/mol, XLogP of 1.42, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[4-benzyl-7-[[3-[(1,2-dihydroxyethylamino)methyl]-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazecan-1-yl]methyl]-2-hydroxyphenyl]methylamino]ethane-1,2-diol is sourced from PubChem (CID 177057650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).